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Tm3PaOs4

Alexandria ALEX

Alex-ID: agm006079072 · 空间群: I4/mmm (#139)

基础信息

化学式
Tm3PaOs4
Alex-ID
agm006079072
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
155.51
ų
晶胞参数 a
4.7897
Å
晶胞参数 b
4.7897
Å
晶胞参数 c
7.5773
Å
α 角
108.41
°
β 角
108.42
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3PaOs4
Os
4.00 · 50.0%
Tm
3.00 · 37.5%
Pa
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0719
eV/atom
形成能
-0.3246
eV/atom
校正后总能量
-70.4287
eV
原始总能量
-70.4287
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0512
eV
费米能级态密度
2.5762
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

Tm2PaOs2 TmOs2

计算时间

2023-10-07 13:09:18.582135

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: agm006079072).

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 agm006079072
data_agm006079072
_cell_length_a     4.78968
_cell_length_b     4.78970
_cell_length_c     7.57729
_cell_angle_alpha  108.41329
_cell_angle_beta   108.42451
_cell_angle_gamma  90.00000
_cell_volume       155.51206
_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
  Os1 Os 0.38027 0.38045 0.76055 1.00000
  Os2 Os 0.61973 0.61955 0.23945 1.00000
  Os3 Os 0.11973 0.11957 0.23945 1.00000
  Os4 Os 0.88027 0.88043 0.76055 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.75190 0.25187 0.50380 1.00000
  Tm3 Tm 0.24810 0.74813 0.49620 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
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