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Tm2Pt5

Alexandria ALEX

Alex-ID: agm007806954 · 空间群: Ibam (#72)

基础信息

化学式
Tm2Pt5
Alex-ID
agm007806954
元素数
2
位点数
14
空间群
Ibam (#72)
晶系
orthorhombic
体积
258.21
ų
晶胞参数 a
7.7313
Å
晶胞参数 b
7.7313
Å
晶胞参数 c
7.7313
Å
α 角
136.18
°
β 角
124.32
°
γ 角
73.42
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2Pt5
Tm
4.00 · 28.6%
Pt
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1399
eV/atom
形成能
-0.9578
eV/atom
校正后总能量
-92.1753
eV
原始总能量
-92.1753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0103
eV
费米能级态密度
9.0844
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_615_spg15

分解产物

Tm3Pt5 TmPt3

计算时间

2024-03-19 04:24:19

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: agm007806954).

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 agm007806954
data_agm007806954
_cell_length_a     7.73133
_cell_length_b     7.73133
_cell_length_c     7.73133
_cell_angle_alpha  136.18373
_cell_angle_beta   124.32239
_cell_angle_gamma  73.41649
_cell_volume       258.21434
_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
  Tm1 Tm 0.08175 0.89596 0.18578 1.00000
  Tm2 Tm 0.91825 0.10404 0.81422 1.00000
  Tm3 Tm 0.71018 0.39596 0.31422 1.00000
  Tm4 Tm 0.28982 0.60404 0.68578 1.00000
  Pt1 Pt 0.90678 0.62507 0.28171 1.00000
  Pt2 Pt 0.09322 0.37493 0.71829 1.00000
  Pt3 Pt 0.34336 0.12507 0.21829 1.00000
  Pt4 Pt 0.65664 0.87493 0.78171 1.00000
  Pt5 Pt 0.72503 0.47503 0.75000 1.00000
  Pt6 Pt 0.27497 0.02497 0.75000 1.00000
  Pt7 Pt 0.27497 0.52497 0.25000 1.00000
  Pt8 Pt 0.72503 0.97503 0.25000 1.00000
  Pt9 Pt 0.50000 0.75000 0.25000 1.00000
  Pt10 Pt 0.50000 0.25000 0.75000 1.00000
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