Zr9S2
传统材料 TRAMP-ID: mp-27191 · 空间群: I4_1/amd (#141)
基础信息
化学式
Zr9S2
MP-ID
mp-27191
元素数
2
位点数
44
密度
6.3239
g/cm³
体积
929.69
ų
晶胞参数 a
11.9143
Å
晶胞参数 b
11.9143
Å
晶胞参数 c
11.9143
Å
α 角
131.47
°
β 角
131.47
°
γ 角
71.06
°
空间群
I4_1/amd
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 |
|---|---|---|---|
| 15.73 | 5.6348 | 1.4 | (1,1,0) |
| 18.30 | 4.8479 | 1.7 | (2,2,-2) |
| 24.69 | 3.6058 | 1.1 | (3,2,-2) |
| 25.73 | 3.4621 | 1.3 | (0,0,2) |
| 27.71 | 3.2188 | 3.9 | (2,-1,1) |
| 30.69 | 2.9136 | 2.6 | (3,0,0) |
| 31.76 | 2.8174 | 41.4 | (2,2,0) |
| 33.22 | 2.6973 | 1.7 | (4,2,-2) |
| 33.31 | 2.6896 | 12.0 | (1,0,2) |
| 33.62 | 2.6656 | 56.6 | (4,3,-3) |
| 34.36 | 2.6096 | 65.9 | (3,1,0) |
| 35.87 | 2.5038 | 100.0 | (2,1,1) |
| 35.96 | 2.4973 | 9.8 | (4,1,-1) |
| 36.71 | 2.4480 | 31.6 | (2,-2,2) |
| 37.91 | 2.3736 | 8.1 | (3,-1,1) |
| 38.18 | 2.3573 | 13.2 | (2,-1,2) |
| 38.45 | 2.3411 | 5.5 | (4,3,-2) |
| 40.46 | 2.2292 | 4.3 | (3,0,1) |
| 40.55 | 2.2246 | 7.0 | (3,2,0) |
| 41.23 | 2.1896 | 9.4 | (1,-1,3) |
| 41.57 | 2.1723 | 10.5 | (5,3,-3) |
| 42.32 | 2.1358 | 1.5 | (2,0,2) |
| 42.82 | 2.1121 | 8.0 | (5,2,-2) |
| 42.98 | 2.1043 | 2.6 | (5,4,-4) |
能量属性
形成能/原子
-0.70093
eV/atom
能量/原子
-8.44676
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.3553
eV/atom
体积/原子
21.13
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
No
总磁矩
0.2875
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000310
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
Zr · 0.818
元素家族
N/A
溶质分数
0.182
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.803
家族
Zr-based Alloy
基质元素
Zr · 0.818
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-27191
参考引用
The crystal structure and related material properties of Zr9S2 were obtained from the Materials Project database (MP-ID: mp-27191, 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_Zr9S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91430121
_cell_length_b 11.91430121
_cell_length_c 11.91430121
_cell_angle_alpha 131.47200326
_cell_angle_beta 131.47200326
_cell_angle_gamma 71.06422965
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr9S2
_chemical_formula_sum 'Zr36 S8'
_cell_volume 929.69014713
_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
Zr Zr0 1 0.57467200 0.42627200 0.14840000 1.0
Zr Zr1 1 0.17627200 0.52787300 0.35160000 1.0
Zr Zr2 1 0.17627200 0.82467200 0.64840000 1.0
Zr Zr3 1 0.17532800 0.82372800 0.35160000 1.0
Zr Zr4 1 0.47212700 0.82372800 0.64840000 1.0
Zr Zr5 1 0.57372800 0.72212700 0.14840000 1.0
Zr Zr6 1 0.57372800 0.42532800 0.85160000 1.0
Zr Zr7 1 0.27787300 0.42627200 0.85160000 1.0
Zr Zr8 1 0.52144800 0.69356600 0.82788200 1.0
Zr Zr9 1 0.44356600 0.11568500 0.67211800 1.0
Zr Zr10 1 0.44356600 0.77144800 0.32788200 1.0
Zr Zr11 1 0.22855200 0.55643400 0.67211800 1.0
Zr Zr12 1 0.88431500 0.55643400 0.32788200 1.0
Zr Zr13 1 0.30643400 0.13431500 0.82788200 1.0
Zr Zr14 1 0.30643400 0.47855200 0.17211800 1.0
Zr Zr15 1 0.86568500 0.69356600 0.17211800 1.0
Zr Zr16 1 0.98792800 0.26765000 0.72027800 1.0
Zr Zr17 1 0.01765000 0.79737200 0.77972200 1.0
Zr Zr18 1 0.01765000 0.23792800 0.22027800 1.0
Zr Zr19 1 0.76207200 0.98235000 0.77972200 1.0
Zr Zr20 1 0.20262800 0.98235000 0.22027800 1.0
Zr Zr21 1 0.73235000 0.45262800 0.72027800 1.0
Zr Zr22 1 0.73235000 0.01207200 0.27972200 1.0
Zr Zr23 1 0.54737200 0.26765000 0.27972200 1.0
Zr Zr24 1 0.13499400 0.13499400 0.00000000 1.0
Zr Zr25 1 0.88499400 0.38499400 0.50000000 1.0
Zr Zr26 1 0.61500600 0.11500600 0.50000000 1.0
Zr Zr27 1 0.86500600 0.86500600 0.00000000 1.0
Zr Zr28 1 0.37500000 0.30412800 0.42912800 1.0
Zr Zr29 1 0.05412800 0.12500000 0.42912800 1.0
Zr Zr30 1 0.69587200 0.62500000 0.57087200 1.0
Zr Zr31 1 0.87500000 0.94587200 0.57087200 1.0
Zr Zr32 1 0.37500000 0.94587200 0.07087200 1.0
Zr Zr33 1 0.69587200 0.12500000 0.07087200 1.0
Zr Zr34 1 0.05412800 0.62500000 0.92912800 1.0
Zr Zr35 1 0.87500000 0.30412800 0.92912800 1.0
S S36 1 0.02211700 0.52211700 0.04423500 1.0
S S37 1 0.27211700 0.72788300 0.00000000 1.0
S S38 1 0.72788300 0.27211700 0.00000000 1.0
S S39 1 0.47788300 0.97788300 0.95576500 1.0
S S40 1 0.72788300 0.72788300 0.45576500 1.0
S S41 1 0.47788300 0.52211700 0.50000000 1.0
S S42 1 0.02211700 0.97788300 0.50000000 1.0
S S43 1 0.27211700 0.27211700 0.54423500 1.0
