Zr21Re25
传统材料 TRAMP-ID: mp-574458 · 空间群: R-3c (#167)
基础信息
化学式
Zr21Re25
MP-ID
mp-574458
元素数
2
位点数
92
密度
12.7118
g/cm³
体积
1,716.71
ų
晶胞参数 a
15.2774
Å
晶胞参数 b
15.2774
Å
晶胞参数 c
15.2774
Å
α 角
116.39
°
β 角
116.39
°
γ 角
116.39
°
空间群
R-3c
点群
-3m
晶体系统
Trigonal
Bravais 格子
hR
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.34693
eV/atom
能量/原子
-11.01442
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-11.0144
eV/atom
体积/原子
18.66
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
0.0019
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
Re · 0.543
元素家族
N/A
溶质分数
0.457
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.641
家族
Binary Alloy
基质元素
Re · 0.543
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-574458
参考引用
The crystal structure and related material properties of Zr21Re25 were obtained from the Materials Project database (MP-ID: mp-574458, 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_Zr21Re25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.27741473
_cell_length_b 15.27741473
_cell_length_c 15.27741519
_cell_angle_alpha 116.38836935
_cell_angle_beta 116.38836935
_cell_angle_gamma 116.38836968
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr21Re25
_chemical_formula_sum 'Zr42 Re50'
_cell_volume 1716.71055734
_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 0.55033000 0.31933600 0.43532300 1.0
Zr Zr1 1 0.05435100 0.75000000 0.44564900 1.0
Zr Zr2 1 0.31538000 0.54815100 0.77401300 1.0
Zr Zr3 1 0.45573800 0.36139400 0.93781100 1.0
Zr Zr4 1 0.27401300 0.04815100 0.81538000 1.0
Zr Zr5 1 0.95573800 0.43781100 0.86139400 1.0
Zr Zr6 1 0.63860600 0.06218900 0.54426200 1.0
Zr Zr7 1 0.54815100 0.77401300 0.31538000 1.0
Zr Zr8 1 0.13860600 0.04426200 0.56218900 1.0
Zr Zr9 1 0.43781100 0.86139400 0.95573800 1.0
Zr Zr10 1 0.43532300 0.55033000 0.31933600 1.0
Zr Zr11 1 0.94564900 0.25000000 0.55435100 1.0
Zr Zr12 1 0.93781100 0.45573800 0.36139400 1.0
Zr Zr13 1 0.77401300 0.31538000 0.54815100 1.0
Zr Zr14 1 0.36139400 0.93781100 0.45573800 1.0
Zr Zr15 1 0.18066400 0.94967000 0.06467700 1.0
Zr Zr16 1 0.81538000 0.27401300 0.04815100 1.0
Zr Zr17 1 0.06218900 0.54426200 0.63860600 1.0
Zr Zr18 1 0.68462000 0.45184900 0.22598700 1.0
Zr Zr19 1 0.54426200 0.63860600 0.06218900 1.0
Zr Zr20 1 0.55435100 0.94564900 0.25000000 1.0
Zr Zr21 1 0.18462000 0.72598700 0.95184900 1.0
Zr Zr22 1 0.04815100 0.81538000 0.27401300 1.0
Zr Zr23 1 0.06467700 0.18066400 0.94967000 1.0
Zr Zr24 1 0.68066400 0.56467700 0.44967000 1.0
Zr Zr25 1 0.31933600 0.43532300 0.55033000 1.0
Zr Zr26 1 0.04426300 0.56218900 0.13860600 1.0
Zr Zr27 1 0.95184900 0.18462000 0.72598700 1.0
Zr Zr28 1 0.56467700 0.44967000 0.68066400 1.0
Zr Zr29 1 0.44967000 0.68066400 0.56467700 1.0
Zr Zr30 1 0.72598700 0.95184900 0.18462000 1.0
Zr Zr31 1 0.86139400 0.95573800 0.43781100 1.0
Zr Zr32 1 0.25000000 0.55435100 0.94564900 1.0
Zr Zr33 1 0.75000000 0.44564900 0.05435100 1.0
Zr Zr34 1 0.93532300 0.81933600 0.05033000 1.0
Zr Zr35 1 0.45184900 0.22598700 0.68462000 1.0
Zr Zr36 1 0.44564900 0.05435100 0.75000000 1.0
Zr Zr37 1 0.94967000 0.06467700 0.18066400 1.0
Zr Zr38 1 0.81933600 0.05033000 0.93532300 1.0
Zr Zr39 1 0.05033000 0.93532300 0.81933600 1.0
Zr Zr40 1 0.22598700 0.68462000 0.45184900 1.0
Zr Zr41 1 0.56218900 0.13860600 0.04426200 1.0
Re Re42 1 0.68895000 0.57205800 0.98171200 1.0
Re Re43 1 0.88536400 0.88190800 0.23551600 1.0
Re Re44 1 0.31105000 0.42794200 0.01828800 1.0
Re Re45 1 0.73551600 0.38190800 0.38536400 1.0
Re Re46 1 0.42794200 0.01828800 0.31105000 1.0
Re Re47 1 0.63270100 0.69392700 0.92982400 1.0
Re Re48 1 0.07205800 0.18895000 0.48171200 1.0
Re Re49 1 0.38536400 0.73551600 0.38190800 1.0
Re Re50 1 0.75000000 0.19469900 0.30530100 1.0
Re Re51 1 0.07017600 0.36729900 0.30607300 1.0
Re Re52 1 0.36729900 0.30607300 0.07017600 1.0
Re Re53 1 0.81071100 0.68928900 0.75000000 1.0
Re Re54 1 0.57205800 0.98171200 0.68895000 1.0
Re Re55 1 0.18928900 0.31071100 0.25000000 1.0
Re Re56 1 0.26448400 0.61809200 0.61463600 1.0
Re Re57 1 0.81105000 0.51828800 0.92794200 1.0
Re Re58 1 0.92982400 0.63270100 0.69392700 1.0
Re Re59 1 0.19469900 0.30530100 0.75000000 1.0
Re Re60 1 0.42982400 0.19392700 0.13270100 1.0
Re Re61 1 0.76448400 0.11463600 0.11809200 1.0
Re Re62 1 0.92794200 0.81105000 0.51828800 1.0
Re Re63 1 0.57017600 0.80607300 0.86729900 1.0
Re Re64 1 0.69392700 0.92982400 0.63270100 1.0
Re Re65 1 0.11809200 0.76448400 0.11463600 1.0
Re Re66 1 0.61809200 0.61463600 0.26448400 1.0
Re Re67 1 0.13270100 0.42982400 0.19392700 1.0
Re Re68 1 0.86729900 0.57017600 0.80607300 1.0
Re Re69 1 0.19392700 0.13270100 0.42982400 1.0
Re Re70 1 0.30607300 0.07017600 0.36729900 1.0
Re Re71 1 0.88190800 0.23551600 0.88536400 1.0
Re Re72 1 0.51828800 0.92794200 0.81105000 1.0
Re Re73 1 0.50000000 0.50000000 0.50000000 1.0
Re Re74 1 0.00000000 0.00000000 0.00000000 1.0
Re Re75 1 0.25000000 0.18928900 0.31071100 1.0
Re Re76 1 0.30530100 0.75000000 0.19469900 1.0
Re Re77 1 0.31071100 0.25000000 0.18928900 1.0
Re Re78 1 0.23551600 0.88536400 0.88190800 1.0
Re Re79 1 0.75000000 0.81071100 0.68928900 1.0
Re Re80 1 0.11463600 0.11809200 0.76448400 1.0
Re Re81 1 0.01828800 0.31105000 0.42794200 1.0
Re Re82 1 0.68928900 0.75000000 0.81071100 1.0
Re Re83 1 0.61463600 0.26448400 0.61809200 1.0
Re Re84 1 0.38190800 0.38536400 0.73551600 1.0
Re Re85 1 0.48171200 0.07205800 0.18895000 1.0
Re Re86 1 0.69469900 0.25000000 0.80530100 1.0
Re Re87 1 0.25000000 0.80530100 0.69469900 1.0
Re Re88 1 0.80530100 0.69469900 0.25000000 1.0
Re Re89 1 0.18895000 0.48171200 0.07205800 1.0
Re Re90 1 0.80607300 0.86729900 0.57017600 1.0
Re Re91 1 0.98171200 0.68895000 0.57205800 1.0