基础信息
化学式
Ca22H51Rh11
MP-ID
mp-685437
元素数
3
位点数
84
密度
3.2865
g/cm³
体积
1,043.41
ų
晶胞参数 a
5.0775
Å
晶胞参数 b
5.1413
Å
晶胞参数 c
56.0489
Å
α 角
60.62
°
β 角
60.76
°
γ 角
59.77
°
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 |
|---|---|---|---|
| 1.91 | 46.2604 | 1.2 | (0,0,1) |
| 21.13 | 4.2055 | 100.0 | (0,0,11) |
| 21.14 | 4.2018 | 99.7 | (0,1,0) |
| 21.38 | 4.1553 | 98.4 | (1,1,11) |
| 21.38 | 4.1552 | 98.5 | (1,0,0) |
| 24.35 | 3.6561 | 4.0 | (1,1,0) |
| 24.62 | 3.6165 | 2.6 | (0,1,11) |
| 24.83 | 3.5864 | 3.0 | (1,0,11) |
| 34.73 | 2.5828 | 87.6 | (0,1,-11) |
| 34.88 | 2.5720 | 85.3 | (1,0,-11) |
| 34.91 | 2.5703 | 85.3 | (1,2,11) |
| 35.23 | 2.5474 | 81.8 | (1,1,22) |
| 35.26 | 2.5457 | 81.9 | (1,-1,0) |
| 35.36 | 2.5383 | 83.1 | (2,1,11) |
| 40.84 | 2.2098 | 17.4 | (1,1,-11) |
| 40.86 | 2.2087 | 17.4 | (1,2,0) |
| 41.25 | 2.1883 | 16.8 | (2,1,0) |
| 41.26 | 2.1878 | 16.8 | (2,2,11) |
| 41.31 | 2.1855 | 16.8 | (0,1,22) |
| 41.34 | 2.1840 | 16.8 | (0,2,11) |
| 41.44 | 2.1788 | 16.6 | (1,0,22) |
| 41.46 | 2.1779 | 16.3 | (1,2,22) |
| 41.46 | 2.1779 | 16.3 | (1,-1,-11) |
| 41.46 | 2.1778 | 16.6 | (1,-1,11) |
能量属性
形成能/原子
-0.58278
eV/atom
能量/原子
-7.68458
eV/atom
凸包距离
0.0751
eV/atom
未修正能量
-4.0756
eV/atom
体积/原子
12.42
ų
c/a 比
11.0387
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
2.3979
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.002300
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
H · 0.607
元素家族
Alkali-AlkEarth
溶质分数
0.393
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
0.9201
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.6494
J/mol·K
Ω 参数
1.2820
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
90.202%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5345
越小混合越稳定
VEC
2.310
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-3.541
kJ/mol 且负值为放热混合
熵归一化
0.8375
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-685437
参考引用
The crystal structure and related material properties of Ca22H51Rh11 were obtained from the Materials Project database (MP-ID: mp-685437, 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_Ca22H51Rh11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07750551
_cell_length_b 5.14127281
_cell_length_c 56.04889556
_cell_angle_alpha 60.62259134
_cell_angle_beta 60.75848962
_cell_angle_gamma 59.77125391
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca22H51Rh11
_chemical_formula_sum 'Ca22 H51 Rh11'
_cell_volume 1043.41062864
_cell_formula_units_Z 1
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 0.24813800 0.24718900 0.02290500 1.0
Ca Ca1 1 0.24918200 0.24943400 0.11375500 1.0
Ca Ca2 1 0.24895700 0.24951500 0.20470300 1.0
Ca Ca3 1 0.74974400 0.74836600 0.06822700 1.0
Ca Ca4 1 0.74948000 0.74911400 0.15918300 1.0
Ca Ca5 1 0.24904800 0.24986600 0.29564500 1.0
Ca Ca6 1 0.74925700 0.74892000 0.25014000 1.0
Ca Ca7 1 0.25427200 0.25502800 0.38566100 1.0
Ca Ca8 1 0.25175900 0.25322000 0.47677800 1.0
Ca Ca9 1 0.74986100 0.75062200 0.34087100 1.0
Ca Ca10 1 0.25176800 0.25295700 0.56761100 1.0
Ca Ca11 1 0.75309800 0.75442900 0.43135300 1.0
Ca Ca12 1 0.75244700 0.75168000 0.52220200 1.0
Ca Ca13 1 0.25249600 0.25365100 0.65760300 1.0
Ca Ca14 1 0.75251500 0.75179600 0.61287600 1.0
Ca Ca15 1 0.24557200 0.24707000 0.75162000 1.0
Ca Ca16 1 0.75321100 0.75138800 0.70320400 1.0
Ca Ca17 1 0.24768700 0.24837200 0.84171800 1.0
Ca Ca18 1 0.24571300 0.24705200 0.93248300 1.0
Ca Ca19 1 0.74696900 0.74592000 0.79709500 1.0
Ca Ca20 1 0.74797500 0.74699700 0.88705200 1.0
Ca Ca21 1 0.74929600 0.74410700 0.97757600 1.0
H H22 1 0.24273000 0.76718400 0.06968800 1.0
H H23 1 0.77577700 0.23319200 0.02113100 1.0
H H24 1 0.76374400 0.25049500 0.06817100 1.0
H H25 1 0.76420800 0.74748200 0.02300200 1.0
H H26 1 0.24348700 0.76702900 0.16056700 1.0
H H27 1 0.77600500 0.23469800 0.11213500 1.0
H H28 1 0.76386000 0.25053100 0.15906400 1.0
H H29 1 0.76336700 0.75066100 0.11358500 1.0
H H30 1 0.77637100 0.23449000 0.20301200 1.0
H H31 1 0.24396200 0.76655400 0.25141300 1.0
H H32 1 0.76403500 0.25094100 0.24991800 1.0
H H33 1 0.76351700 0.75092000 0.20448200 1.0
H H34 1 0.24244600 0.76913800 0.34237000 1.0
H H35 1 0.77700900 0.23406600 0.29387600 1.0
H H36 1 0.76522000 0.25247700 0.34073500 1.0
H H37 1 0.76384600 0.75053400 0.29538500 1.0
H H38 1 0.23816800 0.77546000 0.43286100 1.0
H H39 1 0.77698900 0.23388200 0.38514100 1.0
H H40 1 0.24279200 0.77134800 0.47541900 1.0
H H41 1 0.77075400 0.24063100 0.43300100 1.0
H H42 1 0.76235900 0.74772100 0.38673600 1.0
H H43 1 0.23910100 0.77521100 0.52371000 1.0
H H44 1 0.77286000 0.24028300 0.47532800 1.0
H H45 1 0.24311300 0.77141200 0.56624200 1.0
H H46 1 0.77314100 0.24007100 0.52363200 1.0
H H47 1 0.74582100 0.74604400 0.47774500 1.0
H H48 1 0.23890000 0.77481100 0.61462500 1.0
H H49 1 0.77317700 0.24064100 0.56607500 1.0
H H50 1 0.23477800 0.23345800 0.70625500 1.0
H H51 1 0.24213400 0.77047200 0.65730700 1.0
H H52 1 0.77283700 0.23980300 0.61454300 1.0
H H53 1 0.74516900 0.74586400 0.56864000 1.0
H H54 1 0.77213000 0.23957200 0.65714200 1.0
H H55 1 0.23504100 0.76092100 0.70614000 1.0
H H56 1 0.24114400 0.76280500 0.74860900 1.0
H H57 1 0.75839200 0.23630500 0.70601200 1.0
H H58 1 0.74498600 0.74573800 0.65984900 1.0
H H59 1 0.76414500 0.23855300 0.74848500 1.0
H H60 1 0.24364900 0.77348400 0.79594600 1.0
H H61 1 0.24209300 0.77382900 0.83872800 1.0
H H62 1 0.77140200 0.24452700 0.79588400 1.0
H H63 1 0.76632800 0.76747700 0.74804300 1.0
H H64 1 0.77569800 0.23952200 0.83854900 1.0
H H65 1 0.24207500 0.77242400 0.88698300 1.0
H H66 1 0.24118200 0.77355500 0.92957300 1.0
H H67 1 0.77175100 0.24293400 0.88687900 1.0
H H68 1 0.74950200 0.75006700 0.84066800 1.0
H H69 1 0.77594600 0.23830300 0.92930700 1.0
H H70 1 0.24433500 0.76742100 0.97856800 1.0
H H71 1 0.76774800 0.25236900 0.97678800 1.0
H H72 1 0.74945400 0.75045500 0.93154300 1.0
Rh Rh73 1 0.98603600 0.99785800 0.99999500 1.0
Rh Rh74 1 0.98663600 0.99805900 0.09101000 1.0
Rh Rh75 1 0.98614600 0.99903400 0.18193700 1.0
Rh Rh76 1 0.98557000 0.99851200 0.36397800 1.0
Rh Rh77 1 0.99076900 0.99004200 0.45579500 1.0
Rh Rh78 1 0.98587100 0.99963500 0.27286400 1.0
Rh Rh79 1 0.98986100 0.98989700 0.63741700 1.0
Rh Rh80 1 0.99975300 0.99970500 0.72736000 1.0
Rh Rh81 1 0.99384900 0.99409100 0.81826900 1.0
Rh Rh82 1 0.99069600 0.99026500 0.54643300 1.0
Rh Rh83 1 0.99269000 0.99344600 0.90928100 1.0
