基础信息
化学式
Ti4InRe24
MP-ID
mp-3205717
元素数
3
位点数
29
密度
17.7398
g/cm³
体积
446.99
ų
晶胞参数 a
8.3427
Å
晶胞参数 b
8.3427
Å
晶胞参数 c
8.3427
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43m
点群
-43m
晶体系统
Cubic
Bravais 格子
cI
稳定性
Yes
堆积分数
0.6802
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 |
|---|---|---|---|
| 13.00 | 6.8118 | 6.5 | (1,0,-1) |
| 18.42 | 4.8167 | 2.5 | (1,1,-1) |
| 22.61 | 3.9328 | 16.1 | (2,0,-1) |
| 26.16 | 3.4059 | 5.9 | (2,0,-2) |
| 29.32 | 3.0463 | 2.5 | (2,1,-2) |
| 37.34 | 2.4083 | 11.3 | (2,2,-2) |
| 39.70 | 2.2706 | 20.0 | (3,-3,0) |
| 39.70 | 2.2706 | 100.0 | (3,-2,-2) |
| 44.09 | 2.0538 | 46.8 | (4,-1,-2) |
| 46.16 | 1.9664 | 11.3 | (4,0,-2) |
| 48.17 | 1.8893 | 4.1 | (4,-3,0) |
| 48.17 | 1.8893 | 38.1 | (3,2,-3) |
| 51.99 | 1.7588 | 3.3 | (4,1,-3) |
| 55.63 | 1.6521 | 1.6 | (4,1,-4) |
| 60.81 | 1.5232 | 1.9 | (4,2,-4) |
| 64.12 | 1.4523 | 1.1 | (5,1,-3) |
| 67.34 | 1.3905 | 7.2 | (6,-2,-2) |
| 68.93 | 1.3624 | 12.1 | (5,0,-5) |
| 72.04 | 1.3109 | 17.0 | (6,-1,-4) |
| 72.04 | 1.3109 | 17.0 | (5,2,-3) |
| 73.58 | 1.2873 | 8.5 | (6,0,-4) |
| 73.58 | 1.2873 | 5.1 | (2,-6,0) |
| 75.10 | 1.2649 | 6.4 | (5,2,-5) |
| 78.12 | 1.2234 | 5.9 | (6,0,-5) |
能量属性
形成能/原子
-0.22172
eV/atom
能量/原子
-46.15911
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-46.1591
eV/atom
体积/原子
15.41
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
0.0253
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000060
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 · 0.828
元素家族
N/A
溶质分数
0.172
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.699
家族
Re-rich Multi-Component
基质元素
Re · 0.828
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-3205717
参考引用
The crystal structure and related material properties of Ti4InRe24 were obtained from the Materials Project database (MP-ID: mp-3205717, 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_Ti4InRe24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34269015
_cell_length_b 8.34268984
_cell_length_c 8.34268973
_cell_angle_alpha 109.47122036
_cell_angle_beta 109.47121961
_cell_angle_gamma 109.47122578
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4InRe24
_chemical_formula_sum 'Ti4 In1 Re24'
_cell_volume 446.98854457
_cell_formula_units_Z 1
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
Ti Ti0 1 0.63333981 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.63333981 0.00000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.63333981 1.0
Ti Ti3 1 0.36666019 0.36666019 0.36666019 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
Re Re5 1 0.39884257 0.68083846 0.00000000 1.0
Re Re6 1 0.71800411 0.31916154 0.31916154 1.0
Re Re7 1 0.39884257 0.00000000 0.68083846 1.0
Re Re8 1 0.68083846 0.39884257 0.00000000 1.0
Re Re9 1 0.00000000 0.39884257 0.68083846 1.0
Re Re10 1 0.31916154 0.71800411 0.31916154 1.0
Re Re11 1 0.31916154 0.31916154 0.71800411 1.0
Re Re12 1 0.00000000 0.68083846 0.39884257 1.0
Re Re13 1 0.68083846 0.00000000 0.39884257 1.0
Re Re14 1 0.60115743 0.60115743 0.28199589 1.0
Re Re15 1 0.28199589 0.60115743 0.60115743 1.0
Re Re16 1 0.60115743 0.28199589 0.60115743 1.0
Re Re17 1 0.37697984 0.19385539 1.00000000 1.0
Re Re18 1 0.18312346 0.80614461 0.80614461 1.0
Re Re19 1 0.37697984 1.00000000 0.19385539 1.0
Re Re20 1 0.19385539 0.37697984 1.00000000 1.0
Re Re21 1 1.00000000 0.37697984 0.19385539 1.0
Re Re22 1 0.80614461 0.18312346 0.80614461 1.0
Re Re23 1 0.80614461 0.80614461 0.18312346 1.0
Re Re24 1 1.00000000 0.19385539 0.37697984 1.0
Re Re25 1 0.19385539 1.00000000 0.37697984 1.0
Re Re26 1 0.62302016 0.62302016 0.81687654 1.0
Re Re27 1 0.81687654 0.62302016 0.62302016 1.0
Re Re28 1 0.62302016 0.81687654 0.62302016 1.0
