Ca14Hg51
传统材料 TRAMP-ID: mp-1227899 · 空间群: P-6 (#174)
基础信息
化学式
Ca14Hg51
MP-ID
mp-1227899
元素数
2
位点数
65
密度
10.6378
g/cm³
体积
1,684.48
ų
晶胞参数 a
13.7688
Å
晶胞参数 b
13.7688
Å
晶胞参数 c
10.2599
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-6
点群
-6
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 11.38 | 7.7773 | 1.4 | (1,0,-1,1) |
| 15.50 | 5.7167 | 7.0 | (2,-1,-1,1) |
| 17.20 | 5.1549 | 8.9 | (2,0,-2,1) |
| 17.29 | 5.1300 | 13.3 | (0,0,0,2) |
| 18.83 | 4.7124 | 5.9 | (1,0,-1,2) |
| 19.70 | 4.5069 | 22.2 | (3,-1,-2,0) |
| 21.54 | 4.1263 | 34.5 | (3,-1,-2,1) |
| 21.54 | 4.1263 | 17.3 | (2,1,-3,1) |
| 21.60 | 4.1135 | 6.9 | (2,-1,-1,2) |
| 26.32 | 3.3858 | 1.4 | (3,-1,-2,2) |
| 26.96 | 3.3072 | 1.2 | (4,-1,-3,0) |
| 27.13 | 3.2874 | 5.1 | (1,0,-1,3) |
| 27.33 | 3.2634 | 1.4 | (4,-2,-2,1) |
| 28.35 | 3.1477 | 3.3 | (4,-1,-3,1) |
| 29.16 | 3.0629 | 16.1 | (2,-1,-1,3) |
| 29.98 | 2.9810 | 11.6 | (4,0,-4,0) |
| 31.25 | 2.8627 | 1.6 | (4,0,-4,1) |
| 31.29 | 2.8584 | 2.7 | (4,-2,-2,2) |
| 32.20 | 2.7796 | 43.8 | (4,-1,-3,2) |
| 32.74 | 2.7356 | 10.6 | (5,-2,-3,0) |
| 32.88 | 2.7244 | 92.3 | (3,-1,-2,3) |
| 33.91 | 2.6432 | 6.6 | (5,-2,-3,1) |
| 34.47 | 2.6021 | 100.0 | (5,-1,-4,0) |
| 34.60 | 2.5924 | 26.3 | (3,0,-3,3) |
能量属性
形成能/原子
-0.32312
eV/atom
能量/原子
-40.57380
eV/atom
凸包距离
0.0411
eV/atom
未修正能量
-0.9717
eV/atom
体积/原子
25.92
ų
c/a 比
0.7452
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
No
总磁矩
0.0004
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
Hg · 0.785
元素家族
N/A
溶质分数
0.215
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.695
家族
Binary Alloy
基质元素
Hg · 0.785
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-1227899
参考引用
The crystal structure and related material properties of Ca14Hg51 were obtained from the Materials Project database (MP-ID: mp-1227899, 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_Ca14Hg51
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.76881426
_cell_length_b 13.76881426
_cell_length_c 10.25989600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca14Hg51
_chemical_formula_sum 'Ca14 Hg51'
_cell_volume 1684.48313575
_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 0.00457000 0.19815600 0.50000000 1.0
Ca Ca1 1 0.80184400 0.80641400 0.50000000 1.0
Ca Ca2 1 0.19358600 0.99543000 0.50000000 1.0
Ca Ca3 1 0.66331700 0.13730000 0.50000000 1.0
Ca Ca4 1 0.86270000 0.52601700 0.50000000 1.0
Ca Ca5 1 0.47398300 0.33668300 0.50000000 1.0
Ca Ca6 1 0.60852300 0.55216200 0.00000000 1.0
Ca Ca7 1 0.44783800 0.05636000 0.00000000 1.0
Ca Ca8 1 0.94364000 0.39147700 0.00000000 1.0
Ca Ca9 1 0.05251100 0.78186700 0.00000000 1.0
Ca Ca10 1 0.21813300 0.27064400 0.00000000 1.0
Ca Ca11 1 0.72935600 0.94748900 0.00000000 1.0
Ca Ca12 1 0.33333300 0.66666700 0.30785400 1.0
Ca Ca13 1 0.33333300 0.66666700 0.69214600 1.0
Hg Hg14 1 0.95557600 0.17470500 0.14629000 1.0
Hg Hg15 1 0.82529500 0.78087000 0.14629000 1.0
Hg Hg16 1 0.21913000 0.04442400 0.14629000 1.0
Hg Hg17 1 0.71284000 0.16008900 0.14568000 1.0
Hg Hg18 1 0.83991100 0.55275000 0.14568000 1.0
Hg Hg19 1 0.44725000 0.28716000 0.14568000 1.0
Hg Hg20 1 0.71284000 0.16008900 0.85432000 1.0
Hg Hg21 1 0.83991100 0.55275000 0.85432000 1.0
Hg Hg22 1 0.44725000 0.28716000 0.85432000 1.0
Hg Hg23 1 0.95557600 0.17470500 0.85371000 1.0
Hg Hg24 1 0.82529500 0.78087000 0.85371000 1.0
Hg Hg25 1 0.21913000 0.04442400 0.85371000 1.0
Hg Hg26 1 0.51209500 0.60877500 0.50000000 1.0
Hg Hg27 1 0.39122500 0.90332000 0.50000000 1.0
Hg Hg28 1 0.09668000 0.48790500 0.50000000 1.0
Hg Hg29 1 0.15685700 0.72467100 0.50000000 1.0
Hg Hg30 1 0.27532900 0.43218600 0.50000000 1.0
Hg Hg31 1 0.56781400 0.84314300 0.50000000 1.0
Hg Hg32 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg33 1 0.66666700 0.33333300 0.00000000 1.0
Hg Hg34 1 0.67330100 0.56091900 0.33774700 1.0
Hg Hg35 1 0.43908100 0.11238300 0.33774700 1.0
Hg Hg36 1 0.88761700 0.32669900 0.33774700 1.0
Hg Hg37 1 0.99597000 0.77376700 0.33738600 1.0
Hg Hg38 1 0.22623300 0.22220400 0.33738600 1.0
Hg Hg39 1 0.77779600 0.00403000 0.33738600 1.0
Hg Hg40 1 0.99597000 0.77376700 0.66261400 1.0
Hg Hg41 1 0.22623300 0.22220400 0.66261400 1.0
Hg Hg42 1 0.77779600 0.00403000 0.66261400 1.0
Hg Hg43 1 0.67330100 0.56091900 0.66225300 1.0
Hg Hg44 1 0.43908100 0.11238300 0.66225300 1.0
Hg Hg45 1 0.88761700 0.32669900 0.66225300 1.0
Hg Hg46 1 0.41245900 0.47587100 0.22781000 1.0
Hg Hg47 1 0.52412900 0.93658800 0.22781000 1.0
Hg Hg48 1 0.06341200 0.58754100 0.22781000 1.0
Hg Hg49 1 0.25931200 0.85695600 0.22344400 1.0
Hg Hg50 1 0.14304400 0.40235600 0.22344400 1.0
Hg Hg51 1 0.59764400 0.74068800 0.22344400 1.0
Hg Hg52 1 0.25931200 0.85695600 0.77655600 1.0
Hg Hg53 1 0.14304400 0.40235600 0.77655600 1.0
Hg Hg54 1 0.59764400 0.74068800 0.77655600 1.0
Hg Hg55 1 0.41245900 0.47587100 0.77219000 1.0
Hg Hg56 1 0.52412900 0.93658800 0.77219000 1.0
Hg Hg57 1 0.06341200 0.58754100 0.77219000 1.0
Hg Hg58 1 0.00000000 0.00000000 0.31972800 1.0
Hg Hg59 1 0.66666700 0.33333300 0.31670200 1.0
Hg Hg60 1 0.66666700 0.33333300 0.68329800 1.0
Hg Hg61 1 0.00000000 0.00000000 0.68027200 1.0
Hg Hg62 1 0.31436600 0.53456700 0.00000000 1.0
Hg Hg63 1 0.46543300 0.77979900 0.00000000 1.0
Hg Hg64 1 0.22020100 0.68563400 0.00000000 1.0
