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Tc3(H3Pt)2

Alexandria ALEX

Alex-ID: agm006363647 · 空间群: C2/m (#12)

基础信息

化学式
Tc3(H3Pt)2
Alex-ID
agm006363647
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
99.97
ų
晶胞参数 a
2.7651
Å
晶胞参数 b
5.0905
Å
晶胞参数 c
7.6799
Å
α 角
75.23
°
β 角
79.67
°
γ 角
74.42
°

组成

元素组成(原子分数)
组成信息
化学式
Tc3(H3Pt)2
Tc
3.00 · 27.3%
H
6.00 · 54.5%
Pt
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2505
eV/atom
形成能
0.1260
eV/atom
校正后总能量
-61.3267
eV
原始总能量
-61.3267
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
5.4308
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_715_spg12

分解产物

H10Pt H3Pt Tc3Pt

计算时间

2024-02-24 15:59:01

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: agm006363647).

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 agm006363647
data_agm006363647
_cell_length_a     2.76506
_cell_length_b     5.09050
_cell_length_c     7.67990
_cell_angle_alpha  75.22826
_cell_angle_beta   79.67119
_cell_angle_gamma  74.41854
_cell_volume       99.96960
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.70306 0.93840 0.65757 1.00000
  Tc3 Tc 0.29694 0.06160 0.34243 1.00000
  H1 H 0.36713 0.17317 0.09335 1.00000
  H2 H 0.14741 0.61303 0.08945 1.00000
  H3 H 0.63287 0.82683 0.90665 1.00000
  H4 H 0.85259 0.38697 0.91055 1.00000
  H5 H 0.86777 0.81009 0.44903 1.00000
  H6 H 0.13223 0.18991 0.55097 1.00000
  Pt1 Pt 0.39688 0.45671 0.75172 1.00000
  Pt2 Pt 0.60312 0.54329 0.24828 1.00000
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