基础信息
化学式
Ca14MnSb11
MP-ID
mp-568798
元素数
3
位点数
104
密度
4.1589
g/cm³
体积
3,122.97
ų
晶胞参数 a
16.2435
Å
晶胞参数 b
16.2435
Å
晶胞参数 c
16.2435
Å
α 角
117.82
°
β 角
117.82
°
γ 角
93.82
°
空间群
I4_1/acd
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
Yes
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 |
|---|---|---|---|
| 10.55 | 8.3881 | 3.5 | (1,-1,1) |
| 13.23 | 6.6914 | 1.8 | (2,0,-2) |
| 14.94 | 5.9313 | 4.8 | (2,-2,0) |
| 15.97 | 5.5482 | 4.4 | (2,2,-2) |
| 16.83 | 5.2676 | 2.2 | (3,0,-2) |
| 18.54 | 4.7862 | 4.3 | (3,-1,-2) |
| 19.18 | 4.6275 | 13.3 | (3,1,-3) |
| 19.49 | 4.5539 | 4.7 | (3,-2,-1) |
| 21.18 | 4.1940 | 5.2 | (2,-2,2) |
| 21.94 | 4.0518 | 9.4 | (2,2,-4) |
| 22.21 | 4.0021 | 2.4 | (3,-2,-2) |
| 22.58 | 3.9386 | 31.0 | (4,-1,-2) |
| 22.67 | 3.9232 | 94.5 | (3,-1,-3) |
| 23.20 | 3.8343 | 68.0 | (4,0,-3) |
| 23.29 | 3.8201 | 37.9 | (3,2,-4) |
| 23.72 | 3.7513 | 3.0 | (3,-3,1) |
| 23.89 | 3.7248 | 43.4 | (4,-2,-1) |
| 24.98 | 3.5651 | 3.8 | (4,-1,-3) |
| 25.06 | 3.5537 | 7.8 | (4,-2,-2) |
| 25.22 | 3.5311 | 25.7 | (3,3,-4) |
| 26.33 | 3.3844 | 25.0 | (4,2,-4) |
| 26.64 | 3.3457 | 1.3 | (4,0,-4) |
| 26.87 | 3.3175 | 11.1 | (4,-3,-1) |
| 27.78 | 3.2116 | 1.2 | (5,0,-3) |
能量属性
形成能/原子
-1.05428
eV/atom
能量/原子
-4.23349
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-16.4049
eV/atom
体积/原子
30.03
ų
c/a 比
1.0000
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
16.3461
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.005230
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
Ca · 0.538
元素家族
Alkali-AlkEarth
溶质分数
0.462
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
0.8226
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.8389
J/mol·K
Ω 参数
0.1610
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
15.602%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5114
越小混合越稳定
VEC
3.462
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-44.235
kJ/mol 且负值为放热混合
熵归一化
0.7487
固溶体倾向
0
相趋势
AM
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-568798
参考引用
The crystal structure and related material properties of Ca14MnSb11 were obtained from the Materials Project database (MP-ID: mp-568798, 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_Ca14MnSb11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.24345859
_cell_length_b 16.24345859
_cell_length_c 16.24345859
_cell_angle_alpha 117.81815103
_cell_angle_beta 117.81815103
_cell_angle_gamma 93.82253291
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca14MnSb11
_chemical_formula_sum 'Ca56 Mn4 Sb44'
_cell_volume 3122.96823902
_cell_formula_units_Z 4
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 0.74608380 0.52721167 0.86700605 1.0
Ca Ca1 1 0.24608380 0.37907776 0.21887213 1.0
Ca Ca2 1 0.77721167 0.49608380 0.36700605 1.0
Ca Ca3 1 0.27721167 0.91020562 0.28112787 1.0
Ca Ca4 1 0.00391620 0.72278833 0.63299395 1.0
Ca Ca5 1 0.50391620 0.87092224 0.28112787 1.0
Ca Ca6 1 0.97278833 0.75391620 0.13299395 1.0
Ca Ca7 1 0.47278833 0.33979438 0.21887213 1.0
Ca Ca8 1 0.16020562 0.02721167 0.78112787 1.0
Ca Ca9 1 0.66020562 0.87907776 0.13299395 1.0
Ca Ca10 1 0.62907776 0.99608380 0.71887213 1.0
Ca Ca11 1 0.12907776 0.41020562 0.63299395 1.0
Ca Ca12 1 0.58979438 0.22278833 0.71887213 1.0
Ca Ca13 1 0.08979438 0.37092224 0.36700605 1.0
Ca Ca14 1 0.12092224 0.25391620 0.78112787 1.0
Ca Ca15 1 0.62092224 0.83979438 0.86700605 1.0
Ca Ca16 1 0.89464655 0.99810161 0.14933824 1.0
Ca Ca17 1 0.39464655 0.24530831 0.89654394 1.0
Ca Ca18 1 0.24810161 0.64464655 0.64933824 1.0
Ca Ca19 1 0.74810161 0.09876337 0.60345606 1.0
Ca Ca20 1 0.85535345 0.25189839 0.35066176 1.0
Ca Ca21 1 0.35535345 0.00469169 0.60345606 1.0
Ca Ca22 1 0.50189839 0.60535345 0.85066176 1.0
Ca Ca23 1 0.00189839 0.15123663 0.89654394 1.0
Ca Ca24 1 0.34876337 0.49810161 0.10345606 1.0
Ca Ca25 1 0.84876337 0.74530831 0.85066176 1.0
Ca Ca26 1 0.49530831 0.14464655 0.39654394 1.0
Ca Ca27 1 0.99530831 0.59876337 0.35066176 1.0
Ca Ca28 1 0.40123663 0.75189839 0.39654394 1.0
Ca Ca29 1 0.90123663 0.50469169 0.64933824 1.0
Ca Ca30 1 0.25469169 0.10535345 0.10345606 1.0
Ca Ca31 1 0.75469169 0.65123663 0.14933824 1.0
Ca Ca32 1 0.98043289 0.37500000 0.10543289 1.0
Ca Ca33 1 0.48043289 0.37500000 0.60543289 1.0
Ca Ca34 1 0.62500000 0.73043289 0.60543289 1.0
Ca Ca35 1 0.12500000 0.51956711 0.89456711 1.0
Ca Ca36 1 0.76956711 0.87500000 0.39456711 1.0
Ca Ca37 1 0.26956711 0.87500000 0.89456711 1.0
Ca Ca38 1 0.62500000 0.23043289 0.10543289 1.0
Ca Ca39 1 0.12500000 0.01956711 0.39456711 1.0
Ca Ca40 1 0.12276665 0.60278308 0.16053705 1.0
Ca Ca41 1 0.62276665 0.46222859 0.51998357 1.0
Ca Ca42 1 0.85278308 0.87276665 0.66053705 1.0
Ca Ca43 1 0.35278308 0.69224602 0.98001643 1.0
Ca Ca44 1 0.62723335 0.64721692 0.33946295 1.0
Ca Ca45 1 0.12723335 0.78777141 0.98001643 1.0
Ca Ca46 1 0.89721692 0.37723335 0.83946295 1.0
Ca Ca47 1 0.39721692 0.55775398 0.51998357 1.0
Ca Ca48 1 0.94224602 0.10278308 0.48001643 1.0
Ca Ca49 1 0.44224602 0.96222859 0.83946295 1.0
Ca Ca50 1 0.71222859 0.37276665 0.01998357 1.0
Ca Ca51 1 0.21222859 0.19224602 0.33946295 1.0
Ca Ca52 1 0.80775398 0.14721692 0.01998357 1.0
Ca Ca53 1 0.30775398 0.28777141 0.66053705 1.0
Ca Ca54 1 0.03777141 0.87723335 0.48001643 1.0
Ca Ca55 1 0.53777141 0.05775398 0.16053705 1.0
Mn Mn56 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn57 1 -0.00000000 -0.00000000 0.00000000 1.0
Mn Mn58 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn59 1 0.25000000 0.75000000 0.50000000 1.0
Sb Sb60 1 0.88538580 0.88538580 0.27077060 1.0
Sb Sb61 1 0.38538580 0.11461420 0.00000000 1.0
Sb Sb62 1 0.13538580 0.63538580 0.77077060 1.0
Sb Sb63 1 0.63538580 0.86461420 0.50000000 1.0
Sb Sb64 1 0.86461420 0.36461420 0.22922940 1.0
Sb Sb65 1 0.36461420 0.13538580 0.50000000 1.0
Sb Sb66 1 0.61461420 0.61461420 0.72922940 1.0
Sb Sb67 1 0.11461420 0.38538580 0.00000000 1.0
Sb Sb68 1 0.17387442 0.81814124 0.36507811 1.0
Sb Sb69 1 0.67387442 0.30879531 0.35573218 1.0
Sb Sb70 1 0.06814124 0.92387442 0.86507811 1.0
Sb Sb71 1 0.56814124 0.70306314 0.14426782 1.0
Sb Sb72 1 0.57612558 0.43185876 0.13492189 1.0
Sb Sb73 1 0.07612558 0.94120469 0.14426782 1.0
Sb Sb74 1 0.68185876 0.32612558 0.63492189 1.0
Sb Sb75 1 0.18185876 0.54693686 0.35573218 1.0
Sb Sb76 1 0.95306314 0.31814124 0.64426782 1.0
Sb Sb77 1 0.45306314 0.80879531 0.63492189 1.0
Sb Sb78 1 0.55879531 0.42387442 0.85573218 1.0
Sb Sb79 1 0.05879531 0.20306314 0.13492189 1.0
Sb Sb80 1 0.79693686 0.93185876 0.85573218 1.0
Sb Sb81 1 0.29693686 0.44120469 0.86507811 1.0
Sb Sb82 1 0.19120469 0.82612558 0.64426782 1.0
Sb Sb83 1 0.69120469 0.04693686 0.36507811 1.0
Sb Sb84 1 0.95836069 0.60435935 0.90581956 1.0
Sb Sb85 1 0.45836069 0.55254013 0.35400034 1.0
Sb Sb86 1 0.85435935 0.70836069 0.40581956 1.0
Sb Sb87 1 0.35435935 0.94853979 0.14599966 1.0
Sb Sb88 1 0.79163931 0.64564065 0.59418044 1.0
Sb Sb89 1 0.29163931 0.69745987 0.14599966 1.0
Sb Sb90 1 0.89564065 0.54163931 0.09418044 1.0
Sb Sb91 1 0.39564065 0.30146021 0.35400034 1.0
Sb Sb92 1 0.19853979 0.10435935 0.64599966 1.0
Sb Sb93 1 0.69853979 0.05254013 0.09418044 1.0
Sb Sb94 1 0.80254013 0.20836069 0.85400034 1.0
Sb Sb95 1 0.30254013 0.44853979 0.59418044 1.0
Sb Sb96 1 0.55146021 0.14564065 0.85400034 1.0
Sb Sb97 1 0.05146021 0.19745987 0.40581956 1.0
Sb Sb98 1 0.94745987 0.04163931 0.64599966 1.0
Sb Sb99 1 0.44745987 0.80146021 0.90581956 1.0
Sb Sb100 1 0.75000000 0.75000000 0.00000000 1.0
Sb Sb101 1 0.25000000 0.25000000 0.00000000 1.0
Sb Sb102 1 -0.00000000 0.50000000 0.50000000 1.0
Sb Sb103 1 0.50000000 -0.00000000 0.50000000 1.0
