Rb5Tl9
传统材料 TRAMP-ID: mp-1200130 · 空间群: P-62m (#189)
基础信息
化学式
Rb5Tl9
MP-ID
mp-1200130
元素数
2
位点数
42
密度
6.7075
g/cm³
体积
1,683.53
ų
晶胞参数 a
10.4383
Å
晶胞参数 b
10.4383
Å
晶胞参数 c
17.8415
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-62m
点群
-6m2
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 |
|---|---|---|---|
| 4.95 | 17.8415 | 45.5 | (0,0,0,1) |
| 9.92 | 8.9208 | 74.3 | (0,0,0,2) |
| 10.97 | 8.0639 | 50.0 | (0,1,-1,1) |
| 10.97 | 8.0638 | 100.0 | (1,0,-1,1) |
| 17.71 | 5.0092 | 5.3 | (1,-2,1,1) |
| 17.71 | 5.0092 | 5.3 | (1,1,-2,1) |
| 17.71 | 5.0092 | 5.3 | (2,-1,-1,1) |
| 17.85 | 4.9684 | 1.6 | (1,0,-1,3) |
| 19.71 | 4.5048 | 1.0 | (1,-2,1,2) |
| 19.71 | 4.5048 | 1.0 | (1,1,-2,2) |
| 19.71 | 4.5048 | 1.0 | (2,-1,-1,2) |
| 19.91 | 4.4604 | 2.6 | (0,0,0,4) |
| 22.05 | 4.0319 | 1.4 | (0,2,-2,2) |
| 22.05 | 4.0319 | 1.4 | (2,-2,0,2) |
| 22.05 | 4.0319 | 1.4 | (2,0,-2,2) |
| 22.67 | 3.9228 | 1.6 | (1,-2,1,3) |
| 22.67 | 3.9228 | 1.6 | (1,1,-2,3) |
| 22.67 | 3.9228 | 1.6 | (2,-1,-1,3) |
| 24.74 | 3.5986 | 6.8 | (0,2,-2,3) |
| 24.74 | 3.5986 | 6.8 | (2,-2,0,3) |
| 24.74 | 3.5986 | 6.8 | (2,0,-2,3) |
| 24.95 | 3.5683 | 1.1 | (0,0,0,5) |
| 26.08 | 3.4167 | 1.7 | (1,-3,2,0) |
| 26.08 | 3.4167 | 1.7 | (1,2,-3,0) |
能量属性
形成能/原子
-0.11273
eV/atom
能量/原子
-1.98744
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-39.3279
eV/atom
体积/原子
40.08
ų
c/a 比
1.7092
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
Tl · 0.643
元素家族
N/A
溶质分数
0.357
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.609
家族
Binary Alloy
基质元素
Tl · 0.643
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1200130
参考引用
The crystal structure and related material properties of Rb5Tl9 were obtained from the Materials Project database (MP-ID: mp-1200130, 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_Rb5Tl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43827861
_cell_length_b 10.43832030
_cell_length_c 17.84151011
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99991105
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5Tl9
_chemical_formula_sum 'Rb15 Tl27'
_cell_volume 1683.53494332
_cell_formula_units_Z 3
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
Rb Rb0 1 0.61304054 -0.00000000 0.18518728 1.0
Rb Rb1 1 0.38695736 0.38695807 0.18518697 1.0
Rb Rb2 1 -0.00000071 0.61304193 0.18518697 1.0
Rb Rb3 1 0.61304054 -0.00000000 0.81481272 1.0
Rb Rb4 1 0.38695736 0.38695807 0.81481303 1.0
Rb Rb5 1 -0.00000071 0.61304193 0.81481303 1.0
Rb Rb6 1 0.66667396 0.33332394 0.00000000 1.0
Rb Rb7 1 0.33335202 0.66667606 0.00000000 1.0
Rb Rb8 1 0.27334334 -0.00000000 0.31436004 1.0
Rb Rb9 1 0.72663825 0.72664223 0.31435838 1.0
Rb Rb10 1 0.99999602 0.27335677 0.31435838 1.0
Rb Rb11 1 0.27334334 -0.00000000 0.68563996 1.0
Rb Rb12 1 0.72663825 0.72664223 0.68564162 1.0
Rb Rb13 1 0.99999602 0.27335677 0.68564162 1.0
Rb Rb14 1 0.99999357 0.00000000 0.50000000 1.0
Tl Tl15 1 -0.00000002 0.00000000 0.14881342 1.0
Tl Tl16 1 -0.00000002 0.00000000 0.85118658 1.0
Tl Tl17 1 0.78616838 -0.00000000 0.00000000 1.0
Tl Tl18 1 0.21383120 0.21382409 0.00000000 1.0
Tl Tl19 1 0.00000811 0.78617591 0.00000000 1.0
Tl Tl20 1 0.28208802 0.00000000 0.09105708 1.0
Tl Tl21 1 0.71791390 0.71791392 0.09104706 1.0
Tl Tl22 1 -0.00000102 0.28208608 0.09104706 1.0
Tl Tl23 1 0.28208802 0.00000000 0.90894292 1.0
Tl Tl24 1 0.71791390 0.71791392 0.90895294 1.0
Tl Tl25 1 -0.00000102 0.28208608 0.90895294 1.0
Tl Tl26 1 0.17307704 0.46289017 0.50000000 1.0
Tl Tl27 1 0.28978260 0.82690067 0.50000000 1.0
Tl Tl28 1 0.53710829 0.71021071 0.50000000 1.0
Tl Tl29 1 0.71018588 0.53710983 0.50000000 1.0
Tl Tl30 1 0.46288393 0.17309933 0.50000000 1.0
Tl Tl31 1 0.82689659 0.28978829 0.50000000 1.0
Tl Tl32 1 0.62050429 0.00000000 0.39822691 1.0
Tl Tl33 1 0.37949926 0.37950515 0.39823149 1.0
Tl Tl34 1 -0.00000689 0.62049485 0.39823049 1.0
Tl Tl35 1 0.62050429 0.00000000 0.60177309 1.0
Tl Tl36 1 0.37949926 0.37950515 0.60176851 1.0
Tl Tl37 1 -0.00000689 0.62049485 0.60176951 1.0
Tl Tl38 1 0.33333096 0.66666306 0.34553594 1.0
Tl Tl39 1 0.33333096 0.66666306 0.65446406 1.0
Tl Tl40 1 0.66666591 0.33333694 0.34553594 1.0
Tl Tl41 1 0.66666591 0.33333694 0.65446406 1.0
