Zr11Sb18
传统材料 TRAMP-ID: mp-542044 · 空间群: I-42d (#122)
基础信息
化学式
Zr11Sb18
MP-ID
mp-542044
元素数
2
位点数
58
密度
7.5463
g/cm³
体积
1,406.16
ų
晶胞参数 a
6.8184
Å
晶胞参数 b
6.8184
Å
晶胞参数 c
30.6285
Å
α 角
96.39
°
β 角
96.39
°
γ 角
90.00
°
空间群
I-42d
点群
-42m
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.66085
eV/atom
能量/原子
-25.24572
eV/atom
凸包距离
0.0199
eV/atom
未修正能量
-25.2457
eV/atom
体积/原子
24.24
ų
c/a 比
4.4921
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
Sb · 0.621
元素家族
N/A
溶质分数
0.379
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.664
家族
Binary Alloy
基质元素
Sb · 0.621
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-542044
参考引用
The crystal structure and related material properties of Zr11Sb18 were obtained from the Materials Project database (MP-ID: mp-542044, 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_Zr11Sb18
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81834637
_cell_length_b 6.81834618
_cell_length_c 30.62852795
_cell_angle_alpha 96.39066335
_cell_angle_beta 96.39066410
_cell_angle_gamma 90.00000459
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr11Sb18
_chemical_formula_sum 'Zr22 Sb36'
_cell_volume 1406.16364442
_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
Zr Zr0 1 0.36295379 0.36295379 0.72590558 1.0
Zr Zr1 1 0.63704621 0.63704621 0.27409442 1.0
Zr Zr2 1 0.38704621 0.88704621 0.77409442 1.0
Zr Zr3 1 0.11295379 0.61295379 0.22590558 1.0
Zr Zr4 1 0.08892588 0.08892588 0.17785176 1.0
Zr Zr5 1 0.91107412 0.91107412 0.82214824 1.0
Zr Zr6 1 0.66107412 0.16107412 0.32214824 1.0
Zr Zr7 1 0.83892588 0.33892588 0.67785176 1.0
Zr Zr8 1 0.00000000 -0.00000000 0.00000000 1.0
Zr Zr9 1 0.75000000 0.25000000 0.50000000 1.0
Zr Zr10 1 0.45204921 0.45204921 0.90409742 1.0
Zr Zr11 1 0.54795079 0.54795079 0.09590258 1.0
Zr Zr12 1 0.29795079 0.79795079 0.59590258 1.0
Zr Zr13 1 0.20204921 0.70204921 0.40409742 1.0
Zr Zr14 1 0.56669284 0.06669284 0.13338768 1.0
Zr Zr15 1 0.93330716 0.43330716 0.86661232 1.0
Zr Zr16 1 0.18330716 0.18330716 0.36661232 1.0
Zr Zr17 1 0.81669284 0.81669284 0.63338768 1.0
Zr Zr18 1 0.27392594 0.27392594 0.54784988 1.0
Zr Zr19 1 0.72607406 0.72607406 0.45215012 1.0
Zr Zr20 1 0.47607406 0.97607406 0.95215012 1.0
Zr Zr21 1 0.02392594 0.52392594 0.04784988 1.0
Sb Sb22 1 0.11520027 0.77676948 0.91535631 1.0
Sb Sb23 1 0.86141317 0.88479973 0.08464369 1.0
Sb Sb24 1 0.22323052 0.19984495 0.08464369 1.0
Sb Sb25 1 0.94984495 0.47323052 0.58464369 1.0
Sb Sb26 1 0.63479973 0.11141317 0.58464369 1.0
Sb Sb27 1 0.80015505 0.13858683 0.91535631 1.0
Sb Sb28 1 0.88858683 0.05015505 0.41535631 1.0
Sb Sb29 1 0.52676948 0.36520027 0.41535631 1.0
Sb Sb30 1 0.90134897 0.40848706 0.13856071 1.0
Sb Sb31 1 0.26992735 0.09865103 0.86143929 1.0
Sb Sb32 1 0.59151294 0.76278826 0.86143929 1.0
Sb Sb33 1 0.51278826 0.84151294 0.36143929 1.0
Sb Sb34 1 0.84865103 0.51992735 0.36143929 1.0
Sb Sb35 1 0.23721174 0.73007265 0.13856071 1.0
Sb Sb36 1 0.48007265 0.48721174 0.63856071 1.0
Sb Sb37 1 0.15848706 0.15134897 0.63856071 1.0
Sb Sb38 1 0.19974784 0.55810637 0.80753493 1.0
Sb Sb39 1 0.75057244 0.80025216 0.19246507 1.0
Sb Sb40 1 0.44189363 0.39221291 0.19246507 1.0
Sb Sb41 1 0.14221291 0.69189363 0.69246507 1.0
Sb Sb42 1 0.55025216 0.00057244 0.69246507 1.0
Sb Sb43 1 0.60778709 0.24942756 0.80753493 1.0
Sb Sb44 1 -0.00057244 0.85778709 0.30753493 1.0
Sb Sb45 1 0.30810637 0.44974784 0.30753493 1.0
Sb Sb46 1 0.67117857 0.23965973 0.03000711 1.0
Sb Sb47 1 0.20965262 0.32882143 0.96999289 1.0
Sb Sb48 1 0.76034027 0.64117146 0.96999289 1.0
Sb Sb49 1 0.39117146 0.01034027 0.46999289 1.0
Sb Sb50 1 0.07882143 0.45965262 0.46999289 1.0
Sb Sb51 1 0.35882854 0.79034738 0.03000711 1.0
Sb Sb52 1 0.54034738 0.60882854 0.53000711 1.0
Sb Sb53 1 0.98965973 0.92117857 0.53000711 1.0
Sb Sb54 1 0.87500000 0.28405692 0.25000000 1.0
Sb Sb55 1 0.03405692 0.12500000 0.75000000 1.0
Sb Sb56 1 0.71594308 0.62500000 0.75000000 1.0
Sb Sb57 1 0.37500000 0.96594308 0.25000000 1.0