基础信息
化学式
Ti4Re24Sn
MP-ID
mp-3207315
元素数
3
位点数
29
密度
17.7561
g/cm³
体积
446.94
ų
晶胞参数 a
8.3424
Å
晶胞参数 b
8.3424
Å
晶胞参数 c
8.3424
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 | 6.8115 | 8.8 | (1,0,0) |
| 18.42 | 4.8165 | 1.2 | (1,-1,1) |
| 18.42 | 4.8165 | 2.4 | (1,1,-1) |
| 22.61 | 3.9326 | 21.9 | (2,0,-1) |
| 26.17 | 3.4058 | 6.6 | (2,0,0) |
| 26.17 | 3.4058 | 1.3 | (0,2,0) |
| 29.32 | 3.0462 | 1.5 | (2,-1,1) |
| 29.32 | 3.0462 | 2.1 | (2,1,-1) |
| 37.34 | 2.4082 | 5.1 | (2,-2,2) |
| 37.34 | 2.4082 | 10.1 | (2,2,-2) |
| 39.70 | 2.2705 | 100.0 | (3,-2,1) |
| 39.70 | 2.2705 | 65.7 | (3,1,-2) |
| 44.09 | 2.0538 | 42.8 | (4,-1,-2) |
| 44.09 | 2.0538 | 21.4 | (2,-4,1) |
| 46.17 | 1.9663 | 2.6 | (4,-2,0) |
| 46.17 | 1.9663 | 11.8 | (4,-2,-2) |
| 46.17 | 1.9663 | 1.3 | (0,4,-2) |
| 48.17 | 1.8892 | 7.9 | (3,-2,2) |
| 48.17 | 1.8892 | 41.7 | (4,0,-1) |
| 48.17 | 1.8892 | 7.7 | (1,-4,0) |
| 52.00 | 1.7587 | 2.6 | (4,-2,1) |
| 52.00 | 1.7587 | 2.2 | (4,1,-3) |
| 55.63 | 1.6520 | 1.4 | (4,1,-1) |
| 60.82 | 1.5231 | 1.1 | (4,-2,-4) |
能量属性
形成能/原子
-0.21476
eV/atom
能量/原子
-46.22689
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-46.2269
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
0.0590
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000130
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-3207315
参考引用
The crystal structure and related material properties of Ti4Re24Sn were obtained from the Materials Project database (MP-ID: mp-3207315, 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_Ti4Re24Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34239854
_cell_length_b 8.34239720
_cell_length_c 8.34239808
_cell_angle_alpha 109.47121800
_cell_angle_beta 109.47121475
_cell_angle_gamma 109.47122978
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Re24Sn
_chemical_formula_sum 'Ti4 Re24 Sn1'
_cell_volume 446.94163367
_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 0.63170478 1.00000000 0.00000000 1.0
Ti Ti1 1 1.00000000 0.63170478 1.00000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.63170478 1.0
Ti Ti3 1 0.36829522 0.36829522 0.36829522 1.0
Re Re4 1 0.39866247 0.68073176 1.00000000 1.0
Re Re5 1 0.71793071 0.31926824 0.31926824 1.0
Re Re6 1 0.39866247 0.00000000 0.68073176 1.0
Re Re7 1 0.68073176 0.39866247 1.00000000 1.0
Re Re8 1 1.00000000 0.39866247 0.68073176 1.0
Re Re9 1 0.31926824 0.71793071 0.31926824 1.0
Re Re10 1 0.31926824 0.31926824 0.71793071 1.0
Re Re11 1 1.00000000 0.68073176 0.39866247 1.0
Re Re12 1 0.68073176 0.00000000 0.39866247 1.0
Re Re13 1 0.60133753 0.60133753 0.28206929 1.0
Re Re14 1 0.28206929 0.60133753 0.60133753 1.0
Re Re15 1 0.60133753 0.28206929 0.60133753 1.0
Re Re16 1 0.37689067 0.19417723 1.00000000 1.0
Re Re17 1 0.18271444 0.80582277 0.80582277 1.0
Re Re18 1 0.37689067 1.00000000 0.19417723 1.0
Re Re19 1 0.19417723 0.37689067 0.00000000 1.0
Re Re20 1 0.00000000 0.37689067 0.19417723 1.0
Re Re21 1 0.80582277 0.18271444 0.80582277 1.0
Re Re22 1 0.80582277 0.80582277 0.18271444 1.0
Re Re23 1 1.00000000 0.19417723 0.37689067 1.0
Re Re24 1 0.19417723 1.00000000 0.37689067 1.0
Re Re25 1 0.62310933 0.62310933 0.81728556 1.0
Re Re26 1 0.81728556 0.62310933 0.62310933 1.0
Re Re27 1 0.62310933 0.81728556 0.62310933 1.0
Sn Sn28 1 0.00000000 0.00000000 0.00000000 1.0
