Ca9LaMn10O30
高熵材料 HEAMP-ID: mp-706340 · 空间群: P1 (#1)
基础信息
化学式
Ca9LaMn10O30
MP-ID
mp-706340
元素数
4
位点数
100
密度
4.5941
g/cm³
体积
1,105.30
ų
晶胞参数 a
7.6364
Å
晶胞参数 b
9.2981
Å
晶胞参数 c
17.0596
Å
α 角
90.29
°
β 角
90.19
°
γ 角
114.14
°
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 |
|---|---|---|---|
| 10.37 | 8.5295 | 12.8 | (0,0,2) |
| 10.43 | 8.4845 | 12.7 | (0,1,0) |
| 13.70 | 6.4645 | 7.8 | (1,0,-1) |
| 13.74 | 6.4440 | 7.8 | (1,-1,-1) |
| 13.74 | 6.4433 | 7.6 | (1,-1,1) |
| 13.76 | 6.4372 | 7.6 | (1,0,1) |
| 14.67 | 6.0369 | 6.5 | (0,1,-2) |
| 14.78 | 5.9939 | 6.5 | (0,1,2) |
| 20.10 | 4.4187 | 3.8 | (1,0,-3) |
| 20.16 | 4.4039 | 3.6 | (1,1,-1) |
| 20.16 | 4.4037 | 3.6 | (1,-1,-3) |
| 20.17 | 4.4030 | 4.0 | (1,-1,3) |
| 20.22 | 4.3927 | 4.0 | (1,-2,1) |
| 20.22 | 4.3927 | 4.0 | (1,0,3) |
| 20.24 | 4.3869 | 3.9 | (1,1,1) |
| 20.25 | 4.3846 | 4.0 | (1,-2,-1) |
| 20.83 | 4.2648 | 3.4 | (0,0,4) |
| 20.94 | 4.2422 | 3.4 | (0,2,0) |
| 23.28 | 3.8215 | 12.3 | (0,1,-4) |
| 23.30 | 3.8182 | 12.3 | (2,-1,0) |
| 23.35 | 3.8093 | 3.2 | (0,2,-2) |
| 23.41 | 3.7996 | 3.3 | (0,1,4) |
| 23.49 | 3.7876 | 9.0 | (0,2,2) |
| 24.97 | 3.5657 | 2.2 | (1,1,-3) |
能量属性
形成能/原子
-2.55716
eV/atom
能量/原子
-7.81807
eV/atom
凸包距离
0.0473
eV/atom
未修正能量
-7.0723
eV/atom
体积/原子
11.05
ų
c/a 比
2.2340
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
62.0006
μB
磁有序
FM
磁性位点数
20
磁化强度/体积
0.056090
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0153
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.4411
J/mol·K
Ω 参数
8.5131
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.172%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0720
越小混合越稳定
VEC
4.220
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.556
kJ/mol 且负值为放热混合
熵归一化
0.7324
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-706340
参考引用
The crystal structure and related material properties of Ca9LaMn10O30 were obtained from the Materials Project database (MP-ID: mp-706340, 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_Ca9LaMn10O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63641600
_cell_length_b 9.29811376
_cell_length_c 17.05962419
_cell_angle_alpha 90.29426048
_cell_angle_beta 90.19492787
_cell_angle_gamma 114.14473613
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca9LaMn10O30
_chemical_formula_sum 'Ca18 La2 Mn20 O60'
_cell_volume 1105.30037760
_cell_formula_units_Z 2
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
Ca Ca0 1 0.68307300 0.39248600 0.85840200 1.0
Ca Ca1 1 0.42515700 0.80425300 0.94303800 1.0
Ca Ca2 1 0.17486200 0.39397200 0.85496600 1.0
Ca Ca3 1 0.28234100 0.59229500 0.66091700 1.0
Ca Ca4 1 0.91777800 0.80922700 0.94093500 1.0
Ca Ca5 1 0.02596300 0.00421800 0.74433100 1.0
Ca Ca6 1 0.77490800 0.59572000 0.65538900 1.0
Ca Ca7 1 0.88013600 0.78977600 0.45832500 1.0
Ca Ca8 1 0.51778300 0.00998800 0.74054500 1.0
Ca Ca9 1 0.62384700 0.20507800 0.54487800 1.0
Ca Ca10 1 0.37570200 0.79483100 0.45546600 1.0
Ca Ca11 1 0.48047500 0.98851800 0.25918900 1.0
Ca Ca12 1 0.22770000 0.40648900 0.34483500 1.0
Ca Ca13 1 0.97124300 0.99392700 0.25533700 1.0
Ca Ca14 1 0.08171500 0.19006200 0.05992300 1.0
Ca Ca15 1 0.71957500 0.40977900 0.34093800 1.0
Ca Ca16 1 0.82750100 0.60746800 0.14545200 1.0
Ca Ca17 1 0.31734400 0.60793000 0.14073100 1.0
La La18 1 0.11154600 0.20526000 0.54459700 1.0
La La19 1 0.58500800 0.19614400 0.05405800 1.0
Mn Mn20 1 0.80163700 0.09886900 0.89854500 1.0
Mn Mn21 1 0.29730000 0.09925100 0.89873300 1.0
Mn Mn22 1 0.49868800 0.50231600 0.99915600 1.0
Mn Mn23 1 0.40316200 0.30211300 0.70168600 1.0
Mn Mn24 1 0.09985600 0.69996600 0.80031800 1.0
Mn Mn25 1 0.89822400 0.30172600 0.70143700 1.0
Mn Mn26 1 0.99907200 0.50283000 0.49908400 1.0
Mn Mn27 1 0.60083600 0.70094900 0.80021900 1.0
Mn Mn28 1 0.69639000 0.89700000 0.60058100 1.0
Mn Mn29 1 0.50311400 0.50222900 0.49955000 1.0
Mn Mn30 1 0.59967500 0.69992200 0.30003900 1.0
Mn Mn31 1 0.20072900 0.89581600 0.60032500 1.0
Mn Mn32 1 0.30089500 0.09842000 0.39851800 1.0
Mn Mn33 1 0.10042700 0.70055700 0.30008000 1.0
Mn Mn34 1 0.19758200 0.89709700 0.10058100 1.0
Mn Mn35 1 0.79679200 0.09925300 0.39825900 1.0
Mn Mn36 1 0.90369200 0.30219300 0.20189700 1.0
Mn Mn37 1 0.70002900 0.89562900 0.10044800 1.0
Mn Mn38 1 0.39910000 0.30107100 0.20163900 1.0
Mn Mn39 1 0.00324500 0.50262900 0.99929400 1.0
O O40 1 0.55966200 0.12029300 0.91774600 1.0
O O41 1 0.38000400 0.31936100 0.93086800 1.0
O O42 1 0.76220900 0.96759500 0.99216200 1.0
O O43 1 0.59892800 0.63663100 0.90892500 1.0
O O44 1 0.27313100 0.54802000 0.99581000 1.0
O O45 1 0.93564000 0.28552700 0.96440800 1.0
O O46 1 0.65719300 0.91291700 0.83659600 1.0
O O47 1 0.16130000 0.32162700 0.71906800 1.0
O O48 1 0.32699000 0.65249700 0.80445500 1.0
O O49 1 0.83770500 0.23623400 0.80841200 1.0
O O50 1 0.00207100 0.56495900 0.89093900 1.0
O O51 1 0.21992000 0.87995500 0.86987100 1.0
O O52 1 0.97773600 0.52035200 0.73063300 1.0
O O53 1 0.36286100 0.16517300 0.79147400 1.0
O O54 1 0.19894200 0.83340800 0.70898100 1.0
O O55 1 0.87335100 0.74791200 0.79614800 1.0
O O56 1 0.03818000 0.07839100 0.87793700 1.0
O O57 1 0.54332300 0.48770200 0.76315300 1.0
O O58 1 0.26496300 0.11101400 0.63900400 1.0
O O59 1 0.76197800 0.52403100 0.52118400 1.0
O O60 1 0.92936400 0.85653200 0.60287100 1.0
O O61 1 0.60173200 0.76524200 0.69101800 1.0
O O62 1 0.43420400 0.43341200 0.60816300 1.0
O O63 1 0.82704700 0.08303700 0.66693500 1.0
O O64 1 0.57828500 0.71912400 0.53007800 1.0
O O65 1 0.95923100 0.36986700 0.59196300 1.0
O O66 1 0.78975200 0.03028800 0.50736800 1.0
O O67 1 0.47329600 0.94610300 0.59650600 1.0
O O68 1 0.63883400 0.27816400 0.67955900 1.0
O O69 1 0.14520900 0.68715100 0.56264800 1.0
O O70 1 0.85798300 0.31177600 0.43825000 1.0
O O71 1 0.36147800 0.72215100 0.32188300 1.0
O O72 1 0.52519500 0.05143200 0.40305900 1.0
O O73 1 0.20101800 0.96658300 0.49117400 1.0
O O74 1 0.03603300 0.63631300 0.40851200 1.0
O O75 1 0.42108600 0.27995800 0.46957200 1.0
O O76 1 0.17832700 0.92061200 0.32883500 1.0
O O77 1 0.56451400 0.56479500 0.39159900 1.0
O O78 1 0.40041800 0.23597900 0.30924100 1.0
O O79 1 0.07205800 0.14628600 0.39654300 1.0
O O80 1 0.23772500 0.47697100 0.47922700 1.0
O O81 1 0.74266800 0.88724300 0.36203900 1.0
O O82 1 0.45591000 0.51255700 0.23747400 1.0
O O83 1 0.96140500 0.92002800 0.12168500 1.0
O O84 1 0.12754400 0.25270200 0.20481000 1.0
O O85 1 0.79940500 0.16552800 0.29141400 1.0
O O86 1 0.63427400 0.83288700 0.20859700 1.0
O O87 1 0.02251300 0.48012600 0.27067100 1.0
O O88 1 0.78244900 0.11641600 0.13377500 1.0
O O89 1 0.16479800 0.76341400 0.19136700 1.0
O O90 1 0.99415000 0.43173600 0.10849600 1.0
O O91 1 0.83849900 0.67765200 0.27887700 1.0
O O92 1 0.67310500 0.34663400 0.19492500 1.0
O O93 1 0.34298700 0.08761000 0.16251000 1.0
O O94 1 0.05755900 0.71310500 0.03731900 1.0
O O95 1 0.72915500 0.45932300 0.00243300 1.0
O O96 1 0.23715900 0.03506500 0.00852600 1.0
O O97 1 0.40223000 0.36559300 0.09110400 1.0
O O98 1 0.62116800 0.67945200 0.07024200 1.0
O O99 1 0.44004700 0.88029600 0.07831500 1.0
