SrCaMn2O5
高熵材料 HEAMP-ID: mp-1076496 · 空间群: P1 (#1)
基础信息
化学式
SrCaMn2O5
MP-ID
mp-1076496
元素数
4
位点数
144
密度
4.3504
g/cm³
体积
1,939.46
ų
晶胞参数 a
11.0421
Å
晶胞参数 b
11.1668
Å
晶胞参数 c
17.5899
Å
α 角
108.50
°
β 角
108.40
°
γ 角
90.02
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.62 | 15.7289 | 15.1 | (0,0,1) |
| 8.40 | 10.5237 | 2.2 | (0,1,0) |
| 11.25 | 7.8645 | 37.6 | (0,0,2) |
| 11.27 | 7.8528 | 1.4 | (1,-1,0) |
| 11.58 | 7.6438 | 2.7 | (0,1,-2) |
| 12.61 | 7.0200 | 1.1 | (1,1,0) |
| 16.17 | 5.4816 | 1.2 | (0,1,2) |
| 16.85 | 5.2618 | 4.4 | (0,2,0) |
| 16.85 | 5.2616 | 4.4 | (0,2,-2) |
| 16.91 | 5.2430 | 1.7 | (0,0,3) |
| 19.82 | 4.4796 | 1.0 | (2,-1,-2) |
| 19.85 | 4.4720 | 1.0 | (2,1,0) |
| 22.65 | 3.9264 | 1.5 | (2,-2,0) |
| 22.65 | 3.9252 | 1.5 | (2,2,-2) |
| 23.27 | 3.8222 | 7.0 | (0,2,2) |
| 23.27 | 3.8219 | 7.0 | (0,2,-4) |
| 23.34 | 3.8109 | 1.6 | (2,-2,-1) |
| 23.35 | 3.8098 | 1.6 | (2,2,-3) |
| 23.36 | 3.8081 | 1.8 | (2,-2,1) |
| 23.37 | 3.8071 | 1.8 | (2,2,-1) |
| 25.34 | 3.5152 | 1.5 | (2,-2,-2) |
| 25.34 | 3.5142 | 1.6 | (2,2,-4) |
| 25.37 | 3.5107 | 3.2 | (2,-2,2) |
| 25.38 | 3.5100 | 3.3 | (2,2,0) |
能量属性
形成能/原子
-2.54931
eV/atom
能量/原子
-7.74508
eV/atom
凸包距离
0.0556
eV/atom
未修正能量
-6.9927
eV/atom
体积/原子
13.47
ų
c/a 比
1.5930
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
127.6067
μB
磁有序
FM
磁性位点数
32
磁化强度/体积
0.065800
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1491
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5533
J/mol·K
Ω 参数
10.5400
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.328%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0989
越小混合越稳定
VEC
4.222
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.552
kJ/mol 且负值为放热混合
熵归一化
0.8289
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1076496
参考引用
The crystal structure and related material properties of SrCaMn2O5 were obtained from the Materials Project database (MP-ID: mp-1076496, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_SrCaMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04211579
_cell_length_b 11.16680613
_cell_length_c 17.58989265
_cell_angle_alpha 108.49793532
_cell_angle_beta 108.40463216
_cell_angle_gamma 90.01717249
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaMn2O5
_chemical_formula_sum 'Sr16 Ca16 Mn32 O80'
_cell_volume 1939.45594835
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.30883000 0.55983400 0.61123100 1.0
Sr Sr1 1 0.80754500 0.05665900 0.60872100 1.0
Sr Sr2 1 0.81065500 0.55864500 0.61119100 1.0
Sr Sr3 1 0.19583100 0.43900100 0.38631800 1.0
Sr Sr4 1 0.20101400 0.44258600 0.89406900 1.0
Sr Sr5 1 0.69635300 0.43941300 0.38620800 1.0
Sr Sr6 1 0.69764300 0.93756400 0.38591200 1.0
Sr Sr7 1 0.70214600 0.94113700 0.89386900 1.0
Sr Sr8 1 0.06098200 0.29985600 0.61057900 1.0
Sr Sr9 1 0.06002700 0.80228600 0.60981100 1.0
Sr Sr10 1 0.55911400 0.30114700 0.61082600 1.0
Sr Sr11 1 0.55920900 0.80175700 0.60968700 1.0
Sr Sr12 1 0.44584500 0.19709500 0.38635600 1.0
Sr Sr13 1 0.45141300 0.20171400 0.89221700 1.0
Sr Sr14 1 0.94711900 0.19624200 0.38632200 1.0
Sr Sr15 1 0.95034000 0.20189900 0.89344800 1.0
Ca Ca16 1 0.30522200 0.06358400 0.10449000 1.0
Ca Ca17 1 0.30695300 0.05898400 0.60399000 1.0
Ca Ca18 1 0.30543800 0.56403000 0.10578700 1.0
Ca Ca19 1 0.80378700 0.06355300 0.10406400 1.0
Ca Ca20 1 0.80703600 0.56303500 0.10618900 1.0
Ca Ca21 1 0.20171100 0.93614600 0.39194400 1.0
Ca Ca22 1 0.20438500 0.93872700 0.89957000 1.0
Ca Ca23 1 0.70334900 0.43960500 0.90007400 1.0
Ca Ca24 1 0.05399200 0.29113200 0.10497100 1.0
Ca Ca25 1 0.05594500 0.79176200 0.10481600 1.0
Ca Ca26 1 0.55286300 0.29072100 0.10347600 1.0
Ca Ca27 1 0.55542200 0.79092500 0.10292500 1.0
Ca Ca28 1 0.44811400 0.70420600 0.39200400 1.0
Ca Ca29 1 0.45145300 0.70948700 0.89832400 1.0
Ca Ca30 1 0.95019000 0.70474200 0.39202700 1.0
Ca Ca31 1 0.95395800 0.71025700 0.89957800 1.0
Mn Mn32 1 0.00971000 0.00062300 0.00373100 1.0
Mn Mn33 1 0.00470000 0.99797200 0.49734300 1.0
Mn Mn34 1 0.00717500 0.50258400 0.00330700 1.0
Mn Mn35 1 0.00227800 0.49966700 0.49761500 1.0
Mn Mn36 1 0.50794600 0.00080500 0.00282200 1.0
Mn Mn37 1 0.50219200 0.99860800 0.49744100 1.0
Mn Mn38 1 0.50842200 0.50225900 0.00299700 1.0
Mn Mn39 1 0.50190400 0.49900400 0.49722700 1.0
Mn Mn40 1 0.25814000 0.25212500 0.00365900 1.0
Mn Mn41 1 0.25342200 0.24799600 0.49855700 1.0
Mn Mn42 1 0.25834300 0.75230200 0.00300800 1.0
Mn Mn43 1 0.25260000 0.74897900 0.49692900 1.0
Mn Mn44 1 0.75830100 0.25397200 0.00466500 1.0
Mn Mn45 1 0.75289800 0.24912600 0.49835600 1.0
Mn Mn46 1 0.75844700 0.74955900 0.00171900 1.0
Mn Mn47 1 0.75257500 0.74697300 0.49628300 1.0
Mn Mn48 1 0.10476900 0.08539100 0.24355800 1.0
Mn Mn49 1 0.11844200 0.09318100 0.75564500 1.0
Mn Mn50 1 0.10525400 0.59837300 0.24487200 1.0
Mn Mn51 1 0.11473400 0.60417300 0.75662200 1.0
Mn Mn52 1 0.60326200 0.08551200 0.24147800 1.0
Mn Mn53 1 0.60876600 0.09984200 0.75185200 1.0
Mn Mn54 1 0.60367200 0.59217700 0.24318800 1.0
Mn Mn55 1 0.61289100 0.59647600 0.75909500 1.0
Mn Mn56 1 0.35328500 0.40834100 0.24342000 1.0
Mn Mn57 1 0.36828600 0.40819100 0.75618500 1.0
Mn Mn58 1 0.35070900 0.89767700 0.24406700 1.0
Mn Mn59 1 0.35979000 0.90497700 0.75387200 1.0
Mn Mn60 1 0.85458500 0.40911400 0.24438700 1.0
Mn Mn61 1 0.86018000 0.41512000 0.75958500 1.0
Mn Mn62 1 0.85877900 0.89619000 0.24165900 1.0
Mn Mn63 1 0.86793800 0.90317800 0.75422600 1.0
O O64 1 0.12840400 0.11835000 0.49383100 1.0
O O65 1 0.12996300 0.12118400 0.99490200 1.0
O O66 1 0.12088400 0.62369500 0.48943800 1.0
O O67 1 0.12495500 0.62610200 0.99322900 1.0
O O68 1 0.62492000 0.12226600 0.49434300 1.0
O O69 1 0.62919000 0.12592000 0.99794200 1.0
O O70 1 0.62195900 0.62298700 0.49159200 1.0
O O71 1 0.62678700 0.62140700 0.99061700 1.0
O O72 1 0.13751800 0.38290000 0.01722700 1.0
O O73 1 0.12920500 0.37550900 0.50270900 1.0
O O74 1 0.13838100 0.88013600 0.01309200 1.0
O O75 1 0.13095900 0.87609400 0.49903500 1.0
O O76 1 0.63940100 0.38456300 0.01669400 1.0
O O77 1 0.62842100 0.37547100 0.50084600 1.0
O O78 1 0.63645400 0.87799000 0.01346000 1.0
O O79 1 0.62526700 0.87106300 0.49747200 1.0
O O80 1 0.37143100 0.11616800 0.49174400 1.0
O O81 1 0.37521100 0.11781400 0.99337900 1.0
O O82 1 0.37577500 0.62396800 0.49273000 1.0
O O83 1 0.38011500 0.62447600 0.99395500 1.0
O O84 1 0.87756200 0.12159800 0.49666600 1.0
O O85 1 0.87967200 0.12249200 0.99746600 1.0
O O86 1 0.87525100 0.62232800 0.49186600 1.0
O O87 1 0.87555400 0.61843800 0.98991500 1.0
O O88 1 0.38766500 0.38553900 0.01556000 1.0
O O89 1 0.37851000 0.37617000 0.50192400 1.0
O O90 1 0.38777600 0.88355500 0.01424600 1.0
O O91 1 0.37787700 0.87850300 0.50273900 1.0
O O92 1 0.88534100 0.38573000 0.01416900 1.0
O O93 1 0.87840700 0.37572800 0.50125700 1.0
O O94 1 0.88990900 0.88199500 0.01505000 1.0
O O95 1 0.88050300 0.87333200 0.49898500 1.0
O O96 1 0.08686700 0.09010000 0.13335900 1.0
O O97 1 0.08707100 0.07488900 0.64028200 1.0
O O98 1 0.07517500 0.59608900 0.13114300 1.0
O O99 1 0.07176600 0.58350400 0.63892600 1.0
O O100 1 0.58005500 0.09232500 0.13153700 1.0
O O101 1 0.57459800 0.07850200 0.63526800 1.0
O O102 1 0.57822800 0.59606900 0.13173000 1.0
O O103 1 0.57636400 0.57985700 0.64341500 1.0
O O104 1 0.42967800 0.41765800 0.35687400 1.0
O O105 1 0.44900800 0.41543600 0.87328100 1.0
O O106 1 0.43198200 0.91325700 0.35895200 1.0
O O107 1 0.44904200 0.91337700 0.87025500 1.0
O O108 1 0.93082100 0.41720300 0.35762700 1.0
O O109 1 0.94563700 0.41502700 0.87267600 1.0
O O110 1 0.93749200 0.91442100 0.35747800 1.0
O O111 1 0.94954600 0.91092100 0.87173800 1.0
O O112 1 0.33425900 0.29120200 0.13328600 1.0
O O113 1 0.32963100 0.30134100 0.63938400 1.0
O O114 1 0.32531100 0.78681200 0.13145900 1.0
O O115 1 0.31945900 0.80372800 0.63835800 1.0
O O116 1 0.83627100 0.29362300 0.13455500 1.0
O O117 1 0.82586000 0.31579400 0.64435200 1.0
O O118 1 0.83148100 0.78357500 0.12924200 1.0
O O119 1 0.82420500 0.80651400 0.63666600 1.0
O O120 1 0.18109100 0.18888200 0.35721300 1.0
O O121 1 0.19450200 0.20617900 0.87061300 1.0
O O122 1 0.19125300 0.69773000 0.35965600 1.0
O O123 1 0.20319000 0.71281400 0.87296100 1.0
O O124 1 0.68166100 0.18337700 0.35622000 1.0
O O125 1 0.68852200 0.20922200 0.87005000 1.0
O O126 1 0.69007800 0.68726700 0.35753000 1.0
O O127 1 0.70283000 0.70725600 0.87200100 1.0
O O128 1 0.42460800 0.05852100 0.23808300 1.0
O O129 1 0.42675700 0.06611100 0.74516000 1.0
O O130 1 0.42626200 0.57788900 0.24627200 1.0
O O131 1 0.43869500 0.58308900 0.76216300 1.0
O O132 1 0.92599900 0.06202100 0.23692000 1.0
O O133 1 0.94276800 0.06721500 0.75255200 1.0
O O134 1 0.92661500 0.57741000 0.24748200 1.0
O O135 1 0.93690900 0.57968900 0.76373700 1.0
O O136 1 0.17400200 0.42830500 0.23796100 1.0
O O137 1 0.19040700 0.44183800 0.75384400 1.0
O O138 1 0.17368900 0.91740400 0.24584000 1.0
O O139 1 0.18696600 0.92719500 0.76256500 1.0
O O140 1 0.67301200 0.42407200 0.23671000 1.0
O O141 1 0.68290600 0.43013000 0.76275000 1.0
O O142 1 0.67934600 0.92155600 0.23720600 1.0
O O143 1 0.69261900 0.94193400 0.75422400 1.0
