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BaTc3P2

Alexandria ALEX

Alex-ID: agm005809249 · 空间群: C2/m (#12)

基础信息

化学式
BaTc3P2
Alex-ID
agm005809249
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
231.78
ų
晶胞参数 a
4.1309
Å
晶胞参数 b
7.7572
Å
晶胞参数 c
8.3176
Å
α 角
114.57
°
β 角
90.00
°
γ 角
105.44
°

组成

元素组成(原子分数)
组成信息
化学式
BaTc3P2
Ba
2.00 · 16.7%
Tc
6.00 · 50.0%
P
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1360
eV/atom
形成能
-0.5212
eV/atom
校正后总能量
-93.9350
eV
原始总能量
-93.9350
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0396
eV
费米能级态密度
6.9887
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_6_spg12

分解产物

Ba(TcP)2 Tc

计算时间

2023-08-24 07:48:24.048336

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: agm005809249).

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 agm005809249
data_agm005809249
_cell_length_a     4.13095
_cell_length_b     7.75720
_cell_length_c     8.31761
_cell_angle_alpha  114.57061
_cell_angle_beta   90.00000
_cell_angle_gamma  105.44216
_cell_volume       231.77767
_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 0.86003 0.72006 0.94376 1.00000
  Ba2 Ba 0.13997 0.27994 0.05624 1.00000
  Tc1 Tc 0.29631 0.59262 0.53476 1.00000
  Tc2 Tc 0.95032 0.90064 0.59696 1.00000
  Tc3 Tc 0.58601 0.17202 0.64326 1.00000
  Tc4 Tc 0.41399 0.82798 0.35674 1.00000
  Tc5 Tc 0.04968 0.09936 0.40304 1.00000
  Tc6 Tc 0.70369 0.40738 0.46524 1.00000
  P1 P 0.46859 0.93718 0.76477 1.00000
  P2 P 0.53141 0.06282 0.23523 1.00000
  P3 P 0.81807 0.63614 0.31199 1.00000
  P4 P 0.18193 0.36386 0.68801 1.00000
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