Sr14Hg51
传统材料 TRAMP-ID: mp-1218949 · 空间群: P-6 (#174)
基础信息
化学式
Sr14Hg51
MP-ID
mp-1218949
元素数
2
位点数
65
密度
10.5439
g/cm³
体积
1,804.31
ų
晶胞参数 a
14.1725
Å
晶胞参数 b
14.1725
Å
晶胞参数 c
10.3726
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 |
|---|---|---|---|
| 11.17 | 7.9224 | 1.4 | (1,0,-1,1) |
| 15.14 | 5.8512 | 4.8 | (2,-1,-1,1) |
| 16.79 | 5.2817 | 5.6 | (2,0,-2,1) |
| 17.10 | 5.1863 | 7.4 | (0,0,0,2) |
| 18.57 | 4.7773 | 3.5 | (1,0,-1,2) |
| 19.13 | 4.6390 | 10.9 | (3,-1,-2,0) |
| 20.98 | 4.2348 | 24.6 | (3,-1,-2,1) |
| 21.23 | 4.1852 | 3.3 | (2,-1,-1,2) |
| 25.77 | 3.4576 | 1.7 | (3,-1,-2,2) |
| 26.18 | 3.4041 | 1.3 | (4,-1,-3,0) |
| 26.59 | 3.3529 | 1.3 | (4,-2,-2,1) |
| 26.79 | 3.3280 | 2.5 | (1,0,-1,3) |
| 27.58 | 3.2344 | 2.4 | (4,-1,-3,1) |
| 28.73 | 3.1074 | 12.8 | (2,-1,-1,3) |
| 29.10 | 3.0684 | 3.4 | (4,-4,0,0) |
| 29.10 | 3.0684 | 6.7 | (4,0,-4,0) |
| 30.38 | 2.9424 | 1.9 | (4,0,-4,1) |
| 30.56 | 2.9256 | 3.8 | (4,-2,-2,2) |
| 31.43 | 2.8459 | 45.8 | (4,-1,-3,2) |
| 31.78 | 2.8158 | 10.1 | (5,-2,-3,0) |
| 32.29 | 2.7723 | 98.6 | (3,-1,-2,3) |
| 32.96 | 2.7174 | 5.1 | (5,-2,-3,1) |
| 32.96 | 2.7174 | 2.5 | (3,2,-5,1) |
| 33.46 | 2.6784 | 100.0 | (5,-1,-4,0) |
能量属性
形成能/原子
-0.35121
eV/atom
能量/原子
-0.95870
eV/atom
凸包距离
0.0144
eV/atom
未修正能量
-0.9587
eV/atom
体积/原子
27.76
ų
c/a 比
0.7319
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
0.0000
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
0.633
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-1218949
参考引用
The crystal structure and related material properties of Sr14Hg51 were obtained from the Materials Project database (MP-ID: mp-1218949, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Sr14Hg51
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.17250084
_cell_length_b 14.17250084
_cell_length_c 10.37258000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr14Hg51
_chemical_formula_sum 'Sr14 Hg51'
_cell_volume 1804.30681810
_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
Sr Sr0 1 0.79840100 0.99228400 0.50000000 1.0
Sr Sr1 1 0.19388300 0.20159900 0.50000000 1.0
Sr Sr2 1 0.00771600 0.80611700 0.50000000 1.0
Sr Sr3 1 0.86564400 0.34026600 0.50000000 1.0
Sr Sr4 1 0.47462200 0.13435600 0.50000000 1.0
Sr Sr5 1 0.65973400 0.52537800 0.50000000 1.0
Sr Sr6 1 0.44835000 0.39293400 0.00000000 1.0
Sr Sr7 1 0.94458400 0.55165000 0.00000000 1.0
Sr Sr8 1 0.60706600 0.05541600 0.00000000 1.0
Sr Sr9 1 0.21674600 0.94796000 0.00000000 1.0
Sr Sr10 1 0.73121400 0.78325400 0.00000000 1.0
Sr Sr11 1 0.05204000 0.26878600 0.00000000 1.0
Sr Sr12 1 0.33333300 0.66666700 0.69164300 1.0
Sr Sr13 1 0.33333300 0.66666700 0.30835700 1.0
Hg Hg14 1 0.82588900 0.04571400 0.85273500 1.0
Hg Hg15 1 0.21982500 0.17411100 0.85273500 1.0
Hg Hg16 1 0.95428600 0.78017500 0.85273500 1.0
Hg Hg17 1 0.83882500 0.28637900 0.85334800 1.0
Hg Hg18 1 0.44755500 0.16117500 0.85334800 1.0
Hg Hg19 1 0.71362100 0.55244500 0.85334800 1.0
Hg Hg20 1 0.83882500 0.28637900 0.14665200 1.0
Hg Hg21 1 0.44755500 0.16117500 0.14665200 1.0
Hg Hg22 1 0.71362100 0.55244500 0.14665200 1.0
Hg Hg23 1 0.82588900 0.04571400 0.14726500 1.0
Hg Hg24 1 0.21982500 0.17411100 0.14726500 1.0
Hg Hg25 1 0.95428600 0.78017500 0.14726500 1.0
Hg Hg26 1 0.38957700 0.48761900 0.50000000 1.0
Hg Hg27 1 0.09804200 0.61042300 0.50000000 1.0
Hg Hg28 1 0.51238100 0.90195800 0.50000000 1.0
Hg Hg29 1 0.27685900 0.84333900 0.50000000 1.0
Hg Hg30 1 0.56648000 0.72314100 0.50000000 1.0
Hg Hg31 1 0.15666100 0.43352000 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 0.43860800 0.32804000 0.66412400 1.0
Hg Hg35 1 0.88943100 0.56139200 0.66412400 1.0
Hg Hg36 1 0.67196000 0.11056900 0.66412400 1.0
Hg Hg37 1 0.22641700 0.00262000 0.66380800 1.0
Hg Hg38 1 0.77620400 0.77358300 0.66380800 1.0
Hg Hg39 1 0.99738000 0.22379600 0.66380800 1.0
Hg Hg40 1 0.22641700 0.00262000 0.33619200 1.0
Hg Hg41 1 0.77620400 0.77358300 0.33619200 1.0
Hg Hg42 1 0.99738000 0.22379600 0.33619200 1.0
Hg Hg43 1 0.43860800 0.32804000 0.33587600 1.0
Hg Hg44 1 0.88943100 0.56139200 0.33587600 1.0
Hg Hg45 1 0.67196000 0.11056900 0.33587600 1.0
Hg Hg46 1 0.52732000 0.58965800 0.77118900 1.0
Hg Hg47 1 0.06233800 0.47268000 0.77118900 1.0
Hg Hg48 1 0.41034200 0.93766200 0.77118900 1.0
Hg Hg49 1 0.14150400 0.74119000 0.77609600 1.0
Hg Hg50 1 0.59968600 0.85849600 0.77609600 1.0
Hg Hg51 1 0.25881000 0.40031400 0.77609600 1.0
Hg Hg52 1 0.14150400 0.74119000 0.22390400 1.0
Hg Hg53 1 0.59968600 0.85849600 0.22390400 1.0
Hg Hg54 1 0.25881000 0.40031400 0.22390400 1.0
Hg Hg55 1 0.52732000 0.58965800 0.22881100 1.0
Hg Hg56 1 0.06233800 0.47268000 0.22881100 1.0
Hg Hg57 1 0.41034200 0.93766200 0.22881100 1.0
Hg Hg58 1 0.00000000 0.00000000 0.68802100 1.0
Hg Hg59 1 0.66666700 0.33333300 0.69232600 1.0
Hg Hg60 1 0.66666700 0.33333300 0.30767400 1.0
Hg Hg61 1 0.00000000 0.00000000 0.31197900 1.0
Hg Hg62 1 0.46189200 0.68350900 0.00000000 1.0
Hg Hg63 1 0.22161800 0.53810800 0.00000000 1.0
Hg Hg64 1 0.31649100 0.77838200 0.00000000 1.0
