Zr5Ir3
传统材料 TRAMP-ID: mp-30749 · 空间群: P6_122 (#178)
基础信息
化学式
Zr5Ir3
MP-ID
mp-30749
元素数
2
位点数
48
密度
10.9640
g/cm³
体积
938.51
ų
晶胞参数 a
7.9455
Å
晶胞参数 b
7.9455
Å
晶胞参数 c
17.1660
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_122
点群
622
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 |
|---|---|---|---|
| 12.87 | 6.8810 | 18.2 | (1,0,-1,0) |
| 16.51 | 5.3687 | 4.0 | (1,0,-1,2) |
| 22.38 | 3.9727 | 4.5 | (2,-1,-1,0) |
| 22.38 | 3.9727 | 9.1 | (1,1,-2,0) |
| 24.45 | 3.6414 | 4.5 | (1,0,-1,4) |
| 25.90 | 3.4405 | 5.3 | (2,0,-2,0) |
| 27.33 | 3.2633 | 18.6 | (2,-1,-1,3) |
| 27.33 | 3.2633 | 9.3 | (1,-2,1,3) |
| 27.94 | 3.1935 | 2.9 | (2,0,-2,2) |
| 29.07 | 3.0721 | 1.9 | (1,0,-1,5) |
| 30.67 | 2.9153 | 1.3 | (2,-1,-1,4) |
| 31.26 | 2.8610 | 21.0 | (0,0,0,6) |
| 33.38 | 2.6843 | 2.9 | (2,0,-2,4) |
| 33.93 | 2.6418 | 4.8 | (1,0,-1,6) |
| 34.49 | 2.6008 | 2.7 | (3,-1,-2,0) |
| 34.49 | 2.6008 | 13.3 | (3,-2,-1,0) |
| 36.09 | 2.4890 | 5.7 | (3,-1,-2,2) |
| 36.09 | 2.4890 | 5.7 | (2,-3,1,2) |
| 36.99 | 2.4302 | 13.8 | (2,0,-2,5) |
| 38.00 | 2.3677 | 100.0 | (3,-1,-2,3) |
| 38.79 | 2.3216 | 33.1 | (2,-1,-1,6) |
| 38.79 | 2.3216 | 16.6 | (1,-2,1,6) |
| 39.28 | 2.2937 | 10.7 | (3,0,-3,0) |
| 39.28 | 2.2937 | 21.5 | (3,-3,0,0) |
能量属性
形成能/原子
-0.85864
eV/atom
能量/原子
-34.71202
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-34.7120
eV/atom
体积/原子
19.55
ų
c/a 比
2.1605
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 · 0.625
元素家族
N/A
溶质分数
0.375
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.844
家族
Zr-based Alloy
基质元素
Zr · 0.625
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-30749
参考引用
The crystal structure and related material properties of Zr5Ir3 were obtained from the Materials Project database (MP-ID: mp-30749, 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_Zr5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94545163
_cell_length_b 7.94545076
_cell_length_c 17.16599705
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999943
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Ir3
_chemical_formula_sum 'Zr30 Ir18'
_cell_volume 938.50544423
_cell_formula_units_Z 6
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 0.23832588 0.23010675 0.82583385 1.0
Zr Zr1 1 0.76989325 0.00821913 0.15916785 1.0
Zr Zr2 1 0.99178087 0.76167412 0.49250085 1.0
Zr Zr3 1 0.00821913 0.23832588 0.99250085 1.0
Zr Zr4 1 0.76167412 0.99178087 0.84083215 1.0
Zr Zr5 1 0.76167412 0.76989325 0.32583385 1.0
Zr Zr6 1 0.23010675 0.99178087 0.65916785 1.0
Zr Zr7 1 0.76989325 0.76167412 0.00749915 1.0
Zr Zr8 1 0.99178087 0.23010675 0.67416615 1.0
Zr Zr9 1 0.00821913 0.76989325 0.17416615 1.0
Zr Zr10 1 0.23010675 0.23832588 0.50749915 1.0
Zr Zr11 1 0.23832588 0.00821913 0.34083215 1.0
Zr Zr12 1 0.34519249 0.69038297 0.75000000 1.0
Zr Zr13 1 0.65480751 0.34519249 0.91666700 1.0
Zr Zr14 1 0.69038297 0.34519249 0.58333300 1.0
Zr Zr15 1 0.30961703 0.65480751 0.08333300 1.0
Zr Zr16 1 0.34519249 0.65480751 0.41666700 1.0
Zr Zr17 1 0.65480751 0.30961703 0.25000000 1.0
Zr Zr18 1 0.25120851 -0.00000000 -0.00000000 1.0
Zr Zr19 1 0.25120851 0.25120851 0.16666700 1.0
Zr Zr20 1 -0.00000000 0.74879149 0.83333300 1.0
Zr Zr21 1 0.00000000 0.25120851 0.33333300 1.0
Zr Zr22 1 0.74879149 0.74879149 0.66666700 1.0
Zr Zr23 1 0.74879149 0.00000000 0.50000000 1.0
Zr Zr24 1 0.37596974 0.75193848 0.25000000 1.0
Zr Zr25 1 0.62403026 0.37596974 0.41666700 1.0
Zr Zr26 1 0.75193848 0.37596974 0.08333300 1.0
Zr Zr27 1 0.24806152 0.62403026 0.58333300 1.0
Zr Zr28 1 0.37596974 0.62403026 0.91666700 1.0
Zr Zr29 1 0.62403026 0.24806152 0.75000000 1.0
Ir Ir30 1 0.41556639 0.39393446 0.02370812 1.0
Ir Ir31 1 0.60606554 0.02163193 0.35704112 1.0
Ir Ir32 1 0.97836807 0.58443361 0.69037412 1.0
Ir Ir33 1 0.02163193 0.41556639 0.19037412 1.0
Ir Ir34 1 0.58443361 0.97836807 0.64295888 1.0
Ir Ir35 1 0.58443361 0.60606554 0.52370812 1.0
Ir Ir36 1 0.39393446 0.97836807 0.85704112 1.0
Ir Ir37 1 0.60606554 0.58443361 0.80962588 1.0
Ir Ir38 1 0.97836807 0.39393446 0.47629188 1.0
Ir Ir39 1 0.02163193 0.60606554 0.97629188 1.0
Ir Ir40 1 0.39393446 0.41556639 0.30962588 1.0
Ir Ir41 1 0.41556639 0.02163193 0.14295888 1.0
Ir Ir42 1 0.38217673 -0.00000000 0.50000000 1.0
Ir Ir43 1 0.38217673 0.38217673 0.66666700 1.0
Ir Ir44 1 -0.00000000 0.61782327 0.33333300 1.0
Ir Ir45 1 0.00000000 0.38217673 0.83333300 1.0
Ir Ir46 1 0.61782327 0.61782327 0.16666700 1.0
Ir Ir47 1 0.61782327 0.00000000 -0.00000000 1.0
