基础信息
化学式
Ho15Si9C
MP-ID
mp-1224472
元素数
3
位点数
50
密度
7.7764
g/cm³
体积
1,169.63
ų
晶胞参数 a
14.5776
Å
晶胞参数 b
14.5776
Å
晶胞参数 c
6.3555
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3mc
点群
6mm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
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 |
|---|---|---|---|
| 18.60 | 4.7716 | 1.1 | (3,-1,-2,0) |
| 21.11 | 4.2082 | 14.7 | (3,0,-3,0) |
| 24.42 | 3.6444 | 31.8 | (4,-2,-2,0) |
| 25.38 | 3.5087 | 46.5 | (3,0,-3,1) |
| 28.08 | 3.1777 | 6.2 | (0,0,0,2) |
| 29.12 | 3.0668 | 2.1 | (4,-1,-3,1) |
| 29.12 | 3.0668 | 1.1 | (4,-3,-1,1) |
| 30.69 | 2.9129 | 54.8 | (2,-1,-1,2) |
| 31.65 | 2.8268 | 1.1 | (4,0,-4,1) |
| 32.50 | 2.7549 | 52.1 | (5,-1,-4,0) |
| 34.02 | 2.6355 | 2.1 | (5,-2,-3,1) |
| 35.40 | 2.5359 | 86.4 | (3,0,-3,2) |
| 35.52 | 2.5277 | 100.0 | (5,-1,-4,1) |
| 37.00 | 2.4296 | 10.7 | (3,3,-6,0) |
| 37.00 | 2.4296 | 21.5 | (6,-3,-3,0) |
| 42.99 | 2.1041 | 1.3 | (6,0,-6,0) |
| 45.41 | 1.9975 | 3.0 | (6,0,-6,1) |
| 47.08 | 1.9301 | 5.2 | (6,-3,-3,2) |
| 48.08 | 1.8922 | 8.4 | (3,0,-3,3) |
| 49.47 | 1.8425 | 1.8 | (7,-1,-6,1) |
| 50.06 | 1.8222 | 2.0 | (4,4,-8,0) |
| 50.06 | 1.8222 | 3.9 | (8,-4,-4,0) |
| 52.13 | 1.7544 | 27.5 | (6,0,-6,2) |
| 52.76 | 1.7350 | 3.3 | (8,-3,-5,1) |
能量属性
形成能/原子
-0.65982
eV/atom
能量/原子
-5.74078
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.7408
eV/atom
体积/原子
23.39
ų
c/a 比
0.4360
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
0.0196
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
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
Ho · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.400
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.623
家族
Interstitial Alloy
基质元素
Ho · 0.600
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-1224472
参考引用
The crystal structure and related material properties of Ho15Si9C were obtained from the Materials Project database (MP-ID: mp-1224472, 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_Ho15Si9C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.57757948
_cell_length_b 14.57757948
_cell_length_c 6.35547500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999762
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho15Si9C
_chemical_formula_sum 'Ho30 Si18 C2'
_cell_volume 1169.63267553
_cell_formula_units_Z 2
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
Ho Ho0 1 0.07416200 0.14832400 0.76971000 1.0
Ho Ho1 1 0.07416200 0.92583800 0.76971000 1.0
Ho Ho2 1 0.85167600 0.92583800 0.76971000 1.0
Ho Ho3 1 0.92583800 0.85167600 0.26971000 1.0
Ho Ho4 1 0.92583800 0.07416200 0.26971000 1.0
Ho Ho5 1 0.14832400 0.07416200 0.26971000 1.0
Ho Ho6 1 0.25171700 0.50343500 0.23944900 1.0
Ho Ho7 1 0.25171700 0.74828300 0.23944900 1.0
Ho Ho8 1 0.49656500 0.74828300 0.23944900 1.0
Ho Ho9 1 0.74828300 0.49656500 0.73944900 1.0
Ho Ho10 1 0.74828300 0.25171700 0.73944900 1.0
Ho Ho11 1 0.50343500 0.25171700 0.73944900 1.0
Ho Ho12 1 0.41555200 0.83110400 0.76131900 1.0
Ho Ho13 1 0.41555200 0.58444800 0.76131900 1.0
Ho Ho14 1 0.16889600 0.58444800 0.76131900 1.0
Ho Ho15 1 0.58444800 0.16889600 0.26131900 1.0
Ho Ho16 1 0.58444800 0.41555200 0.26131900 1.0
Ho Ho17 1 0.83110400 0.41555200 0.26131900 1.0
Ho Ho18 1 0.01264800 0.33832700 0.50399800 1.0
Ho Ho19 1 0.32567900 0.98735200 0.50399800 1.0
Ho Ho20 1 0.66167300 0.67432100 0.50399800 1.0
Ho Ho21 1 0.32567900 0.33832700 0.50399800 1.0
Ho Ho22 1 0.66167300 0.98735200 0.50399800 1.0
Ho Ho23 1 0.01264800 0.67432100 0.50399800 1.0
Ho Ho24 1 0.98735200 0.66167300 0.00399800 1.0
Ho Ho25 1 0.67432100 0.01264800 0.00399800 1.0
Ho Ho26 1 0.33832700 0.32567900 0.00399800 1.0
Ho Ho27 1 0.67432100 0.66167300 0.00399800 1.0
Ho Ho28 1 0.33832700 0.01264800 0.00399800 1.0
Ho Ho29 1 0.98735200 0.32567900 0.00399800 1.0
Si Si30 1 0.13602900 0.27205800 0.23411100 1.0
Si Si31 1 0.13602900 0.86397100 0.23411100 1.0
Si Si32 1 0.72794200 0.86397100 0.23411100 1.0
Si Si33 1 0.86397100 0.72794200 0.73411100 1.0
Si Si34 1 0.86397100 0.13602900 0.73411100 1.0
Si Si35 1 0.27205800 0.13602900 0.73411100 1.0
Si Si36 1 0.20176600 0.40353200 0.78367500 1.0
Si Si37 1 0.20176600 0.79823400 0.78367500 1.0
Si Si38 1 0.59646800 0.79823400 0.78367500 1.0
Si Si39 1 0.79823400 0.59646800 0.28367500 1.0
Si Si40 1 0.79823400 0.20176600 0.28367500 1.0
Si Si41 1 0.40353200 0.20176600 0.28367500 1.0
Si Si42 1 0.46571700 0.93143500 0.24320000 1.0
Si Si43 1 0.46571700 0.53428300 0.24320000 1.0
Si Si44 1 0.06856500 0.53428300 0.24320000 1.0
Si Si45 1 0.53428300 0.06856500 0.74320000 1.0
Si Si46 1 0.53428300 0.46571700 0.74320000 1.0
Si Si47 1 0.93143500 0.46571700 0.74320000 1.0
C C48 1 0.00000000 0.00000000 0.01661600 1.0
C C49 1 0.00000000 0.00000000 0.51661600 1.0
