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Th6TlPt8

Alexandria ALEX

Alex-ID: agm072425674 · 空间群: Immm (#71)

基础信息

化学式
Th6TlPt8
Alex-ID
agm072425674
元素数
3
位点数
15
空间群
Immm (#71)
晶系
orthorhombic
体积
350.87
ų
晶胞参数 a
8.3082
Å
晶胞参数 b
8.3082
Å
晶胞参数 c
8.3082
Å
α 角
131.88
°
β 角
121.99
°
γ 角
78.62
°

组成

元素组成(原子分数)
组成信息
化学式
Th6TlPt8
Th
6.00 · 40.0%
Tl
1.00 · 6.7%
Pt
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1080
eV/atom
形成能
-1.0375
eV/atom
校正后总能量
-111.1673
eV
原始总能量
-111.1673
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.1062
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_276_spg12

分解产物

Th3Pt5 Th2TlPt2 ThPt

计算时间

2024-10-07 04:24:40.900204

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072425674).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm072425674
data_agm072425674
_cell_length_a     8.30816
_cell_length_b     8.30816
_cell_length_c     8.30816
_cell_angle_alpha  131.88173
_cell_angle_beta   121.98532
_cell_angle_gamma  78.62105
_cell_volume       350.87339
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.54108 0.82288 0.71820 1.00000
  Th2 Th 0.23442 0.50000 0.73442 1.00000
  Th3 Th 0.10468 0.82288 0.28180 1.00000
  Th4 Th 0.45892 0.17712 0.28180 1.00000
  Th5 Th 0.76558 0.50000 0.26558 1.00000
  Th6 Th 0.89532 0.17712 0.71820 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.83170 0.53671 0.70501 1.00000
  Pt2 Pt 0.16830 0.46329 0.29499 1.00000
  Pt3 Pt 0.50000 0.80009 0.30009 1.00000
  Pt4 Pt 0.66612 0.66612 0.00000 1.00000
  Pt5 Pt 0.83170 0.12669 0.29499 1.00000
  Pt6 Pt 0.50000 0.19991 0.69991 1.00000
  Pt7 Pt 0.33388 0.33388 0.00000 1.00000
  Pt8 Pt 0.16830 0.87331 0.70501 1.00000
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