Sr11Hg54
传统材料 TRAMP-ID: mp-1209515 · 空间群: P-6 (#174)
基础信息
化学式
Sr11Hg54
MP-ID
mp-1209515
元素数
2
位点数
65
密度
10.8330
g/cm³
体积
1,808.10
ų
晶胞参数 a
13.6446
Å
晶胞参数 b
13.6446
Å
晶胞参数 c
11.2143
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 |
|---|---|---|---|
| 7.48 | 11.8165 | 1.1 | (1,0,-1,0) |
| 10.88 | 8.1343 | 1.3 | (1,0,-1,1) |
| 14.99 | 5.9083 | 1.3 | (2,0,-2,0) |
| 15.20 | 5.8285 | 2.3 | (2,-1,-1,1) |
| 15.81 | 5.6072 | 4.1 | (0,0,0,2) |
| 16.96 | 5.2272 | 6.7 | (2,0,-2,1) |
| 17.51 | 5.0658 | 1.1 | (1,0,-1,2) |
| 19.88 | 4.4662 | 5.8 | (3,-1,-2,0) |
| 20.50 | 4.3318 | 3.1 | (2,-1,-1,2) |
| 21.42 | 4.1493 | 7.3 | (3,-1,-2,1) |
| 23.80 | 3.7381 | 2.8 | (0,0,0,3) |
| 24.98 | 3.5640 | 5.4 | (1,0,-1,3) |
| 25.50 | 3.4935 | 2.4 | (3,-1,-2,2) |
| 27.20 | 3.2783 | 4.6 | (2,-1,-1,3) |
| 27.33 | 3.2635 | 2.0 | (4,-2,-2,1) |
| 30.25 | 2.9541 | 2.9 | (4,0,-4,0) |
| 31.20 | 2.8666 | 100.0 | (3,-1,-2,3) |
| 31.31 | 2.8567 | 1.6 | (4,0,-4,1) |
| 31.62 | 2.8295 | 40.8 | (4,-1,-3,2) |
| 31.92 | 2.8036 | 3.0 | (0,0,0,4) |
| 32.83 | 2.7279 | 17.0 | (1,0,-1,4) |
| 33.04 | 2.7114 | 1.4 | (3,0,-3,3) |
| 33.04 | 2.7109 | 2.1 | (5,-2,-3,0) |
| 34.02 | 2.6350 | 12.7 | (5,-2,-3,1) |
能量属性
形成能/原子
-0.26430
eV/atom
能量/原子
-0.80798
eV/atom
凸包距离
0.0282
eV/atom
未修正能量
-0.8080
eV/atom
体积/原子
27.82
ų
c/a 比
0.8219
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
0.0062
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 · 0.831
元素家族
N/A
溶质分数
0.169
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.614
家族
Binary Alloy
基质元素
Hg · 0.831
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-1209515
参考引用
The crystal structure and related material properties of Sr11Hg54 were obtained from the Materials Project database (MP-ID: mp-1209515, 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_Sr11Hg54
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.64454870
_cell_length_b 13.64454870
_cell_length_c 11.21432000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000340
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr11Hg54
_chemical_formula_sum 'Sr11 Hg54'
_cell_volume 1808.09777960
_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 0.57050400 0.69570100 0.00000000 1.0
Sr Sr1 1 0.12519700 0.42949600 0.00000000 1.0
Sr Sr2 1 0.30429900 0.87480300 0.00000000 1.0
Sr Sr3 1 0.66666700 0.33333300 0.81630200 1.0
Sr Sr4 1 0.66666700 0.33333300 0.18369800 1.0
Sr Sr5 1 0.53801000 0.95018800 0.50000000 1.0
Sr Sr6 1 0.41217800 0.46199000 0.50000000 1.0
Sr Sr7 1 0.04981200 0.58782200 0.50000000 1.0
Sr Sr8 1 0.79567100 0.75054200 0.50000000 1.0
Sr Sr9 1 0.95487000 0.20432900 0.50000000 1.0
Sr Sr10 1 0.24945800 0.04513000 0.50000000 1.0
Hg Hg11 1 0.75858400 0.95258400 0.64617900 1.0
Hg Hg12 1 0.19400000 0.24141600 0.64617900 1.0
Hg Hg13 1 0.75858400 0.95258400 0.35382100 1.0
Hg Hg14 1 0.04741600 0.80600000 0.64617900 1.0
Hg Hg15 1 0.19400000 0.24141600 0.35382100 1.0
Hg Hg16 1 0.04741600 0.80600000 0.35382100 1.0
Hg Hg17 1 0.89251800 0.49211800 0.00000000 1.0
Hg Hg18 1 0.59960000 0.10748200 0.00000000 1.0
Hg Hg19 1 0.50788200 0.40040000 0.00000000 1.0
Hg Hg20 1 0.65283700 0.45410800 0.50000000 1.0
Hg Hg21 1 0.80127000 0.34716300 0.50000000 1.0
Hg Hg22 1 0.54589200 0.19873000 0.50000000 1.0
Hg Hg23 1 0.60988800 0.54958600 0.73781300 1.0
Hg Hg24 1 0.93969800 0.39011200 0.73781300 1.0
Hg Hg25 1 0.60988800 0.54958600 0.26218700 1.0
Hg Hg26 1 0.45041400 0.06030200 0.73781300 1.0
Hg Hg27 1 0.93969800 0.39011200 0.26218700 1.0
Hg Hg28 1 0.45041400 0.06030200 0.26218700 1.0
Hg Hg29 1 0.54077500 0.90069300 0.82525000 1.0
Hg Hg30 1 0.35991800 0.45922500 0.82525000 1.0
Hg Hg31 1 0.54077500 0.90069300 0.17475000 1.0
Hg Hg32 1 0.09930700 0.64008200 0.82525000 1.0
Hg Hg33 1 0.35991800 0.45922500 0.17475000 1.0
Hg Hg34 1 0.09930700 0.64008200 0.17475000 1.0
Hg Hg35 1 0.33333300 0.66666700 0.50000000 1.0
Hg Hg36 1 0.85203100 0.58379700 0.71813600 1.0
Hg Hg37 1 0.73176600 0.14796900 0.71813600 1.0
Hg Hg38 1 0.85203100 0.58379700 0.28186400 1.0
Hg Hg39 1 0.41620300 0.26823400 0.71813600 1.0
Hg Hg40 1 0.73176600 0.14796900 0.28186400 1.0
Hg Hg41 1 0.41620300 0.26823400 0.28186400 1.0
Hg Hg42 1 0.82401400 0.80503700 0.81565100 1.0
Hg Hg43 1 0.98102400 0.17598600 0.81565100 1.0
Hg Hg44 1 0.82401400 0.80503700 0.18434900 1.0
Hg Hg45 1 0.19496300 0.01897600 0.81565100 1.0
Hg Hg46 1 0.98102400 0.17598600 0.18434900 1.0
Hg Hg47 1 0.19496300 0.01897600 0.18434900 1.0
Hg Hg48 1 0.00000000 0.00000000 0.64513300 1.0
Hg Hg49 1 0.00000000 0.00000000 0.35486700 1.0
Hg Hg50 1 0.76832600 0.98879100 0.00000000 1.0
Hg Hg51 1 0.22046500 0.23167400 0.00000000 1.0
Hg Hg52 1 0.01120900 0.77953500 0.00000000 1.0
Hg Hg53 1 0.33333300 0.66666700 0.84625000 1.0
Hg Hg54 1 0.33333300 0.66666700 0.15375000 1.0
Hg Hg55 1 0.75048700 0.59883600 0.00000000 1.0
Hg Hg56 1 0.84834900 0.24951300 0.00000000 1.0
Hg Hg57 1 0.40116400 0.15165100 0.00000000 1.0
Hg Hg58 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg59 1 0.54801400 0.72211900 0.64801500 1.0
Hg Hg60 1 0.17410500 0.45198600 0.64801500 1.0
Hg Hg61 1 0.54801400 0.72211900 0.35198500 1.0
Hg Hg62 1 0.27788100 0.82589500 0.64801500 1.0
Hg Hg63 1 0.17410500 0.45198600 0.35198500 1.0
Hg Hg64 1 0.27788100 0.82589500 0.35198500 1.0
