Ca5Nd5Mn9CrO30
高熵材料 HEAMP-ID: mp-699041 · 空间群: P1 (#1)
基础信息
化学式
Ca5Nd5Mn9CrO30
MP-ID
mp-699041
元素数
5
位点数
100
密度
5.6246
g/cm³
体积
1,150.23
ų
晶胞参数 a
5.4344
Å
晶胞参数 b
5.4836
Å
晶胞参数 c
38.5987
Å
α 角
90.04
°
β 角
90.04
°
γ 角
90.07
°
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 |
|---|---|---|---|
| 2.29 | 38.5987 | 34.2 | (0,0,1) |
| 4.58 | 19.2993 | 4.7 | (0,0,2) |
| 6.87 | 12.8662 | 4.0 | (0,0,3) |
| 9.16 | 9.6497 | 20.7 | (0,0,4) |
| 11.46 | 7.7197 | 56.3 | (0,0,5) |
| 13.77 | 6.4331 | 11.7 | (0,0,6) |
| 16.33 | 5.4286 | 2.3 | (0,1,1) |
| 18.61 | 4.7689 | 4.6 | (0,1,-4) |
| 18.62 | 4.7662 | 6.5 | (0,1,4) |
| 18.73 | 4.7365 | 4.9 | (1,0,-4) |
| 18.75 | 4.7337 | 5.5 | (1,0,4) |
| 19.85 | 4.4719 | 7.7 | (0,1,-5) |
| 19.87 | 4.4691 | 7.7 | (0,1,5) |
| 19.97 | 4.4452 | 9.3 | (1,0,-5) |
| 19.99 | 4.4423 | 8.7 | (1,0,5) |
| 21.28 | 4.1746 | 4.5 | (0,1,-6) |
| 21.30 | 4.1719 | 3.1 | (0,1,6) |
| 21.40 | 4.1528 | 4.6 | (1,0,-6) |
| 21.41 | 4.1500 | 4.1 | (1,0,6) |
| 23.03 | 3.8622 | 6.4 | (1,-1,0) |
| 23.04 | 3.8599 | 8.0 | (0,0,10) |
| 23.05 | 3.8578 | 5.9 | (1,1,0) |
| 23.17 | 3.8383 | 1.3 | (1,1,1) |
| 24.83 | 3.5857 | 3.3 | (1,-1,-4) |
能量属性
形成能/原子
-2.76411
eV/atom
能量/原子
-8.25249
eV/atom
凸包距离
0.0060
eV/atom
未修正能量
-7.5001
eV/atom
体积/原子
11.50
ų
c/a 比
7.1027
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
68.0001
μB
磁有序
FM
磁性位点数
20
磁化强度/体积
0.059120
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
1.1539
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5937
J/mol·K
Ω 参数
13.8942
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
52.833%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0529
越小混合越稳定
VEC
4.280
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.408
kJ/mol 且负值为放热混合
熵归一化
0.7170
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-699041
参考引用
The crystal structure and related material properties of Ca5Nd5Mn9CrO30 were obtained from the Materials Project database (MP-ID: mp-699041, 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_Ca5Nd5Mn9CrO30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43436629
_cell_length_b 5.48357224
_cell_length_c 38.59869742
_cell_angle_alpha 90.03756439
_cell_angle_beta 90.03917387
_cell_angle_gamma 90.06521668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Nd5Mn9CrO30
_chemical_formula_sum 'Ca10 Nd10 Mn18 Cr2 O60'
_cell_volume 1150.22988980
_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 0.48953800 0.46051800 0.24856000 1.0
Ca Ca1 1 0.48875400 0.45980300 0.44915200 1.0
Ca Ca2 1 0.51270700 0.53826300 0.15134400 1.0
Ca Ca3 1 0.51431600 0.53918900 0.75076400 1.0
Ca Ca4 1 0.51156600 0.53916100 0.95025900 1.0
Ca Ca5 1 0.98842800 0.03897100 0.15071800 1.0
Ca Ca6 1 0.99007000 0.03985600 0.34940700 1.0
Ca Ca7 1 0.98887600 0.03869700 0.54885200 1.0
Ca Ca8 1 0.98758800 0.03956900 0.75049200 1.0
Ca Ca9 1 0.98630100 0.03977700 0.95021200 1.0
Nd Nd10 1 0.00810800 0.96211400 0.05024400 1.0
Nd Nd11 1 0.01018900 0.96209900 0.24922800 1.0
Nd Nd12 1 0.01079900 0.96202600 0.44939900 1.0
Nd Nd13 1 0.00882600 0.96201600 0.65080100 1.0
Nd Nd14 1 0.00815800 0.96100800 0.85024800 1.0
Nd Nd15 1 0.49209000 0.46287300 0.05037800 1.0
Nd Nd16 1 0.49087600 0.46138400 0.65116900 1.0
Nd Nd17 1 0.49169100 0.46054900 0.85035700 1.0
Nd Nd18 1 0.51135100 0.53756100 0.34927900 1.0
Nd Nd19 1 0.51197900 0.53863800 0.54864500 1.0
Mn Mn20 1 0.99928900 0.49924200 0.99882400 1.0
Mn Mn21 1 0.99930400 0.49891800 0.10169900 1.0
Mn Mn22 1 0.99985800 0.49852800 0.19925000 1.0
Mn Mn23 1 0.99956500 0.49868800 0.39961200 1.0
Mn Mn24 1 0.00148400 0.49815800 0.49929900 1.0
Mn Mn25 1 0.99991300 0.49865800 0.59933400 1.0
Mn Mn26 1 0.00084000 0.49832600 0.79905300 1.0
Mn Mn27 1 0.99862400 0.49914400 0.90164300 1.0
Mn Mn28 1 0.50086000 0.99966300 0.99878300 1.0
Mn Mn29 1 0.50077500 0.99883800 0.10171500 1.0
Mn Mn30 1 0.50098600 0.00015000 0.19920200 1.0
Mn Mn31 1 0.49957800 0.00106000 0.39948600 1.0
Mn Mn32 1 0.50060800 0.00155500 0.29954900 1.0
Mn Mn33 1 0.50003700 0.99874700 0.90150500 1.0
Mn Mn34 1 0.50059000 0.00157300 0.49960300 1.0
Mn Mn35 1 0.50047900 0.99892500 0.70199800 1.0
Mn Mn36 1 0.00102800 0.49838600 0.29944000 1.0
Mn Mn37 1 0.99880400 0.49939800 0.70195900 1.0
Cr Cr38 1 0.49997900 0.99969600 0.59921300 1.0
Cr Cr39 1 0.50201500 0.99790700 0.79884200 1.0
O O40 1 0.08124600 0.47958700 0.15006200 1.0
O O41 1 0.07808600 0.48070100 0.54983600 1.0
O O42 1 0.07684900 0.48316800 0.34972100 1.0
O O43 1 0.08437500 0.47638800 0.75091800 1.0
O O44 1 0.08141800 0.47761100 0.95024200 1.0
O O45 1 0.21768000 0.21762500 0.20816300 1.0
O O46 1 0.22087700 0.22124100 0.00906500 1.0
O O47 1 0.22223000 0.22141200 0.09104200 1.0
O O48 1 0.21709200 0.22405300 0.60987000 1.0
O O49 1 0.21857300 0.21791000 0.29155500 1.0
O O50 1 0.21784000 0.21749700 0.40812400 1.0
O O51 1 0.21729200 0.22294000 0.80973900 1.0
O O52 1 0.21795600 0.21667700 0.49132300 1.0
O O53 1 0.22091700 0.22017200 0.69129800 1.0
O O54 1 0.22094500 0.22076100 0.89125800 1.0
O O55 1 0.27812700 0.72068300 0.00916600 1.0
O O56 1 0.27725700 0.72201400 0.09085400 1.0
O O57 1 0.27936400 0.72067800 0.20901700 1.0
O O58 1 0.28361700 0.71691400 0.29118300 1.0
O O59 1 0.28252800 0.71827600 0.40842300 1.0
O O60 1 0.27884000 0.71425200 0.60933900 1.0
O O61 1 0.28392500 0.71703500 0.49096800 1.0
O O62 1 0.27763400 0.72171900 0.69099800 1.0
O O63 1 0.27762500 0.71625600 0.80986300 1.0
O O64 1 0.27825800 0.72048200 0.89116900 1.0
O O65 1 0.41985300 0.97708600 0.15016900 1.0
O O66 1 0.41598000 0.98055100 0.54941100 1.0
O O67 1 0.41358100 0.97369900 0.74957300 1.0
O O68 1 0.42216400 0.98338100 0.34961400 1.0
O O69 1 0.41802700 0.97704600 0.94978400 1.0
O O70 1 0.57149100 0.01137000 0.04997400 1.0
O O71 1 0.57482800 0.01683500 0.24968900 1.0
O O72 1 0.57672600 0.01306400 0.65065000 1.0
O O73 1 0.57687300 0.01710400 0.45010400 1.0
O O74 1 0.57511100 0.01234500 0.85059400 1.0
O O75 1 0.71300600 0.28579900 0.10768400 1.0
O O76 1 0.71997500 0.28080400 0.30828200 1.0
O O77 1 0.71816300 0.28079800 0.50816900 1.0
O O78 1 0.71744200 0.28203600 0.19152700 1.0
O O79 1 0.71640000 0.28272900 0.39141200 1.0
O O80 1 0.71117900 0.28584800 0.70817700 1.0
O O81 1 0.71479900 0.29154100 0.59167300 1.0
O O82 1 0.71269100 0.28627300 0.90799200 1.0
O O83 1 0.71457600 0.29273700 0.79220600 1.0
O O84 1 0.71353800 0.28603500 0.99231200 1.0
O O85 1 0.78760700 0.78609400 0.19215900 1.0
O O86 1 0.78595900 0.78534000 0.10745200 1.0
O O87 1 0.78208600 0.78219900 0.50840200 1.0
O O88 1 0.78870700 0.78063400 0.59072700 1.0
O O89 1 0.78556300 0.78649200 0.70796300 1.0
O O90 1 0.79595500 0.78565800 0.79215400 1.0
O O91 1 0.78277400 0.78135900 0.30840900 1.0
O O92 1 0.78244800 0.78311000 0.39115300 1.0
O O93 1 0.78639500 0.78587900 0.90784700 1.0
O O94 1 0.78638600 0.78544500 0.99248400 1.0
O O95 1 0.92205200 0.51464000 0.24987000 1.0
O O96 1 0.92756300 0.51045600 0.05015000 1.0
O O97 1 0.92550300 0.51214400 0.65007300 1.0
O O98 1 0.92114500 0.51673400 0.44932700 1.0
O O99 1 0.92608100 0.51105400 0.85012400 1.0
