基础信息
化学式
Sc4TiRe24
MP-ID
mp-3205756
元素数
3
位点数
29
密度
17.1130
g/cm³
体积
455.73
ų
晶胞参数 a
8.3931
Å
晶胞参数 b
8.3931
Å
晶胞参数 c
8.3931
Å
α 角
109.44
°
β 角
109.44
°
γ 角
109.44
°
空间群
R3m
点群
3m
晶体系统
Trigonal
Bravais 格子
hR
稳定性
Yes
堆积分数
-
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 |
|---|---|---|---|
| 12.90 | 6.8604 | 15.6 | (1,0,0) |
| 12.92 | 6.8515 | 12.4 | (1,0,-1) |
| 18.30 | 4.8479 | 3.7 | (1,1,-1) |
| 22.44 | 3.9625 | 10.6 | (1,1,0) |
| 22.47 | 3.9574 | 21.1 | (2,0,-1) |
| 22.48 | 3.9557 | 10.7 | (2,-1,-1) |
| 25.98 | 3.4302 | 8.1 | (2,0,0) |
| 26.01 | 3.4257 | 6.2 | (2,0,-2) |
| 26.01 | 3.4257 | 3.1 | (0,2,-2) |
| 29.14 | 3.0649 | 1.1 | (2,1,-2) |
| 31.99 | 2.7977 | 1.8 | (3,-1,-1) |
| 37.09 | 2.4239 | 28.8 | (2,2,-2) |
| 39.40 | 2.2868 | 10.1 | (3,0,0) |
| 39.40 | 2.2868 | 71.0 | (2,2,-1) |
| 39.43 | 2.2851 | 100.0 | (3,1,-2) |
| 39.45 | 2.2842 | 50.6 | (3,-2,-2) |
| 39.46 | 2.2838 | 20.3 | (3,0,-3) |
| 39.46 | 2.2838 | 10.1 | (0,3,-3) |
| 43.74 | 2.0697 | 27.7 | (2,1,1) |
| 43.80 | 2.0668 | 27.4 | (4,-1,-1) |
| 43.82 | 2.0660 | 52.6 | (4,-1,-2) |
| 45.80 | 1.9813 | 5.8 | (2,2,0) |
| 45.86 | 1.9787 | 3.7 | (4,0,-2) |
| 45.86 | 1.9787 | 7.4 | (2,0,-4) |
能量属性
形成能/原子
-0.26492
eV/atom
能量/原子
-45.65755
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-45.6576
eV/atom
体积/原子
15.71
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
0.0005
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 · 0.828
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-3205756
参考引用
The crystal structure and related material properties of Sc4TiRe24 were obtained from the Materials Project database (MP-ID: mp-3205756, 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_Sc4TiRe24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39312459
_cell_length_b 8.39312374
_cell_length_c 8.39312378
_cell_angle_alpha 109.43618899
_cell_angle_beta 109.43619133
_cell_angle_gamma 109.43619301
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4TiRe24
_chemical_formula_sum 'Sc4 Ti1 Re24'
_cell_volume 455.73355779
_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
Sc Sc0 1 0.00098319 0.00098319 0.00098319 1.0
Sc Sc1 1 0.63206223 0.00028933 0.00028933 1.0
Sc Sc2 1 0.00028933 0.63206223 0.00028933 1.0
Sc Sc3 1 0.00028933 0.00028933 0.63206223 1.0
Ti Ti4 1 0.36941943 0.36941943 0.36941943 1.0
Re Re5 1 0.39550378 0.67540327 0.99847206 1.0
Re Re6 1 0.72175677 0.32430652 0.32430652 1.0
Re Re7 1 0.39550378 0.99847206 0.67540327 1.0
Re Re8 1 0.67540327 0.39550378 0.99847206 1.0
Re Re9 1 0.99847206 0.39550378 0.67540327 1.0
Re Re10 1 0.32430652 0.72175677 0.32430652 1.0
Re Re11 1 0.32430652 0.32430652 0.72175677 1.0
Re Re12 1 0.99847206 0.67540327 0.39550378 1.0
Re Re13 1 0.67540327 0.99847206 0.39550378 1.0
Re Re14 1 0.59856735 0.59856735 0.28113730 1.0
Re Re15 1 0.28113730 0.59856735 0.59856735 1.0
Re Re16 1 0.59856735 0.28113730 0.59856735 1.0
Re Re17 1 0.37753207 0.19346808 0.00178510 1.0
Re Re18 1 0.18643224 0.80836998 0.80836998 1.0
Re Re19 1 0.37753207 0.00178510 0.19346808 1.0
Re Re20 1 0.19346808 0.37753207 0.00178510 1.0
Re Re21 1 0.00178510 0.37753207 0.19346808 1.0
Re Re22 1 0.80836998 0.18643224 0.80836998 1.0
Re Re23 1 0.80836998 0.80836998 0.18643224 1.0
Re Re24 1 0.00178510 0.19346808 0.37753207 1.0
Re Re25 1 0.19346808 0.00178510 0.37753207 1.0
Re Re26 1 0.62273124 0.62273124 0.81535130 1.0
Re Re27 1 0.81535130 0.62273124 0.62273124 1.0
Re Re28 1 0.62273124 0.81535130 0.62273124 1.0
