Zr7Sb4
传统材料 TRAMP-ID: mp-32967 · 空间群: P2_1/c (#14)
基础信息
化学式
Zr7Sb4
MP-ID
mp-32967
元素数
2
位点数
44
密度
7.5295
g/cm³
体积
992.96
ų
晶胞参数 a
8.5294
Å
晶胞参数 b
11.1642
Å
晶胞参数 c
11.2288
Å
α 角
90.00
°
β 角
90.00
°
γ 角
111.77
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
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 |
|---|---|---|---|
| 11.17 | 7.9209 | 2.8 | (1,0,0) |
| 15.78 | 5.6144 | 3.8 | (0,0,2) |
| 19.38 | 4.5804 | 1.3 | (1,0,2) |
| 22.30 | 3.9866 | 2.4 | (2,-1,1) |
| 22.45 | 3.9604 | 9.6 | (2,0,0) |
| 22.64 | 3.9274 | 1.1 | (2,-2,0) |
| 22.85 | 3.8925 | 3.9 | (1,1,2) |
| 22.99 | 3.8689 | 1.6 | (1,-2,2) |
| 23.36 | 3.8087 | 1.9 | (0,2,2) |
| 24.00 | 3.7072 | 5.8 | (2,-2,1) |
| 25.05 | 3.5544 | 6.5 | (1,2,1) |
| 25.27 | 3.5246 | 7.7 | (1,-3,1) |
| 25.30 | 3.5205 | 7.4 | (0,1,3) |
| 26.24 | 3.3959 | 18.3 | (2,-1,2) |
| 27.56 | 3.2363 | 3.7 | (2,0,2) |
| 29.02 | 3.0765 | 4.0 | (1,1,3) |
| 29.14 | 3.0648 | 3.6 | (1,-2,3) |
| 29.43 | 3.0346 | 3.2 | (0,2,3) |
| 30.37 | 2.9430 | 17.1 | (0,3,2) |
| 31.35 | 2.8531 | 15.4 | (2,1,2) |
| 31.63 | 2.8284 | 31.8 | (2,-3,2) |
| 31.82 | 2.8121 | 27.6 | (3,-2,0) |
| 31.88 | 2.8072 | 15.7 | (0,0,4) |
| 32.11 | 2.7880 | 6.0 | (1,-4,0) |
能量属性
形成能/原子
-0.76501
eV/atom
能量/原子
-24.58990
eV/atom
凸包距离
0.0008
eV/atom
未修正能量
-24.5899
eV/atom
体积/原子
22.57
ų
c/a 比
1.3165
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
Yes
总磁矩
0.0000
μB
磁有序
Unknown
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
Zr · 0.636
元素家族
N/A
溶质分数
0.364
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.850
家族
Zr-based Alloy
基质元素
Zr · 0.636
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-32967
参考引用
The crystal structure and related material properties of Zr7Sb4 were obtained from the Materials Project database (MP-ID: mp-32967, 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_Zr7Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52939364
_cell_length_b 11.16418866
_cell_length_c 11.22874514
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.77391081
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr7Sb4
_chemical_formula_sum 'Zr28 Sb16'
_cell_volume 992.95798291
_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 0.39569430 0.84043739 0.93941371 1.0
Zr Zr1 1 0.39569430 0.34043739 0.56058629 1.0
Zr Zr2 1 0.66046481 0.98253991 0.26250241 1.0
Zr Zr3 1 0.01381605 0.92996208 0.29419905 1.0
Zr Zr4 1 0.64669749 0.82792674 0.72290967 1.0
Zr Zr5 1 0.01139506 0.71072151 0.07866170 1.0
Zr Zr6 1 0.63500516 0.63486720 0.94139951 1.0
Zr Zr7 1 0.20224248 0.05478684 0.00055291 1.0
Zr Zr8 1 0.66046481 0.48253991 0.23749759 1.0
Zr Zr9 1 0.01381605 0.42996208 0.20580095 1.0
Zr Zr10 1 0.64669749 0.32792674 0.77709033 1.0
Zr Zr11 1 0.01139506 0.21072151 0.42133830 1.0
Zr Zr12 1 0.63500516 0.13486720 0.55860049 1.0
Zr Zr13 1 0.20224248 0.55478684 0.49944709 1.0
Zr Zr14 1 0.79775752 0.44521316 0.50055291 1.0
Zr Zr15 1 0.36499484 0.86513280 0.44139951 1.0
Zr Zr16 1 0.98860494 0.78927849 0.57866170 1.0
Zr Zr17 1 0.35330251 0.67207326 0.22290967 1.0
Zr Zr18 1 0.98618395 0.57003792 0.79419905 1.0
Zr Zr19 1 0.33953519 0.51746009 0.76250241 1.0
Zr Zr20 1 0.79775752 0.94521316 0.99944709 1.0
Zr Zr21 1 0.36499484 0.36513280 0.05860049 1.0
Zr Zr22 1 0.98860494 0.28927849 0.92133830 1.0
Zr Zr23 1 0.35330251 0.17207326 0.27709033 1.0
Zr Zr24 1 0.98618395 0.07003792 0.70580095 1.0
Zr Zr25 1 0.33953519 0.01746009 0.73749759 1.0
Zr Zr26 1 0.60430570 0.65956261 0.43941371 1.0
Zr Zr27 1 0.60430570 0.15956261 0.06058629 1.0
Sb Sb28 1 0.28596908 0.75128237 0.68262255 1.0
Sb Sb29 1 0.28596908 0.25128237 0.81737745 1.0
Sb Sb30 1 0.01185142 0.66098242 0.34645117 1.0
Sb Sb31 1 0.77354565 0.93847737 0.49258531 1.0
Sb Sb32 1 0.67925531 0.57830709 0.67638051 1.0
Sb Sb33 1 0.01185142 0.16098242 0.15354883 1.0
Sb Sb34 1 0.77354565 0.43847737 0.00741469 1.0
Sb Sb35 1 0.32074469 0.92169291 0.17638051 1.0
Sb Sb36 1 0.67925531 0.07830709 0.82361949 1.0
Sb Sb37 1 0.22645435 0.56152263 0.99258531 1.0
Sb Sb38 1 0.32074469 0.42169291 0.32361949 1.0
Sb Sb39 1 0.22645435 0.06152263 0.50741469 1.0
Sb Sb40 1 0.71403092 0.74871763 0.18262255 1.0
Sb Sb41 1 0.71403092 0.24871763 0.31737745 1.0
Sb Sb42 1 0.98814858 0.83901758 0.84645117 1.0
Sb Sb43 1 0.98814858 0.33901758 0.65354883 1.0
