导航

HEAS Data Platform · 材料科学计算数据库

Th4Tc2Pt

Alexandria ALEX

Alex-ID: agm005994169 · 空间群: I-42d (#122)

基础信息

化学式
Th4Tc2Pt
Alex-ID
agm005994169
元素数
3
位点数
14
空间群
I-42d (#122)
晶系
tetragonal
体积
353.74
ų
晶胞参数 a
7.7044
Å
晶胞参数 b
7.7265
Å
晶胞参数 c
7.7206
Å
α 角
108.74
°
β 角
108.63
°
γ 角
111.02
°

组成

元素组成(原子分数)
组成信息
化学式
Th4Tc2Pt
Th
8.00 · 57.1%
Tc
4.00 · 28.6%
Pt
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0659
eV/atom
形成能
-0.4025
eV/atom
校正后总能量
-118.6544
eV
原始总能量
-118.6544
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0386
eV
费米能级态密度
9.3198
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C4_39_spg122

分解产物

Th4TcPt3 ThTc2 Th7Tc3

计算时间

2023-10-16 13:44:20

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: agm005994169).

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 agm005994169
data_agm005994169
_cell_length_a     7.70442
_cell_length_b     7.72648
_cell_length_c     7.72057
_cell_angle_alpha  108.74359
_cell_angle_beta   108.62563
_cell_angle_gamma  111.02334
_cell_volume       353.73656
_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 0.13493 0.76576 0.75007 1.00000
  Th2 Th 0.73615 0.48646 0.87035 1.00000
  Th3 Th 0.01224 0.38632 0.25225 1.00000
  Th4 Th 0.61574 0.86613 0.62949 1.00000
  Th5 Th 0.23723 0.98477 0.37117 1.00000
  Th6 Th 0.61610 0.86355 0.12867 1.00000
  Th7 Th 0.13493 0.26576 0.75002 1.00000
  Th8 Th 0.51004 0.38406 0.24783 1.00000
  Tc1 Tc 0.23629 0.62417 0.11057 1.00000
  Tc2 Tc 0.51735 0.12519 0.89232 1.00000
  Tc3 Tc 0.87573 0.76372 0.38958 1.00000
  Tc4 Tc 0.37507 0.48296 0.60779 1.00000
  Pt1 Pt 0.74812 0.24953 0.49792 1.00000
  Pt2 Pt 0.00007 0.00162 0.00198 1.00000
获取直接链接