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YTcPH2

Alexandria ALEX

Alex-ID: agm005008564 · 空间群: Cmcm (#63)

基础信息

化学式
YTcPH2
Alex-ID
agm005008564
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
115.93
ų
晶胞参数 a
3.7469
Å
晶胞参数 b
5.3990
Å
晶胞参数 c
6.1102
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.30
°

组成

元素组成(原子分数)
组成信息
化学式
YTcPH2
Y
2.00 · 20.0%
Tc
2.00 · 20.0%
P
2.00 · 20.0%
H
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0265
eV/atom
形成能
-0.7404
eV/atom
校正后总能量
-64.8405
eV
原始总能量
-64.8404
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
3.3506
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1567_spg63

分解产物

Tc3P2 YH3 YP

计算时间

2022-07-04 07:28:42.539207

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: agm005008564).

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 agm005008564
data_agm005008564
_cell_length_a     3.74691
_cell_length_b     5.39903
_cell_length_c     6.11017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.30382
_cell_volume       115.92674
_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
  Y1 Y 0.71222 0.42444 0.75000 1.00000
  Y2 Y 0.28778 0.57556 0.25000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  P1 P 0.42981 0.85962 0.75000 1.00000
  P2 P 0.57019 0.14038 0.25000 1.00000
  H1 H 0.17167 0.34333 0.94022 1.00000
  H2 H 0.82833 0.65667 0.05978 1.00000
  H3 H 0.17167 0.34333 0.55978 1.00000
  H4 H 0.82833 0.65667 0.44022 1.00000
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