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BaCuTcP

Alexandria ALEX

Alex-ID: agm005215768 · 空间群: P4/nmm (#129)

基础信息

化学式
BaCuTcP
Alex-ID
agm005215768
元素数
4
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
182.70
ų
晶胞参数 a
3.9649
Å
晶胞参数 b
3.9649
Å
晶胞参数 c
11.6216
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaCuTcP
Ba
2.00 · 25.0%
Cu
2.00 · 25.0%
Tc
2.00 · 25.0%
P
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2002
eV/atom
形成能
-0.3541
eV/atom
校正后总能量
-46.5501
eV
原始总能量
-46.5500
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
6.8461
总磁矩
0.0004
μB

其他信息

原型 ID

ABCD_1525_spg129

分解产物

Ba(TcP)2 Ba3P2 Tc Cu

计算时间

2022-07-10 16:33:40.654605

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: agm005215768).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005215768
data_agm005215768
_cell_length_a     3.96493
_cell_length_b     3.96493
_cell_length_c     11.62160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.69930
_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
  Ba1 Ba 0.75000 0.75000 0.26639 1.00000
  Ba2 Ba 0.25000 0.25000 0.73361 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.75000 0.25000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.00000 1.00000
  P1 P 0.75000 0.75000 0.88598 1.00000
  P2 P 0.25000 0.25000 0.11402 1.00000
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