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Ta3Re3B4

Alexandria ALEX

Alex-ID: agm005232565 · 空间群: Amm2 (#38)

基础信息

化学式
Ta3Re3B4
Alex-ID
agm005232565
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
122.28
ų
晶胞参数 a
6.3317
Å
晶胞参数 b
6.3317
Å
晶胞参数 c
3.0880
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ta3Re3B4
Ta
3.00 · 30.0%
Re
3.00 · 30.0%
B
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2202
eV/atom
形成能
-0.3737
eV/atom
校正后总能量
-103.3494
eV
原始总能量
-103.3494
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0183
eV
费米能级态密度
5.0056
总磁矩
0.0001
μB

其他信息

原型 ID

A3B3C4_15_spg38

分解产物

ReB Re3B Ta2ReB2

计算时间

2023-04-21 05:06:58.682040

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: agm005232565).

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 agm005232565
data_agm005232565
_cell_length_a     6.33172
_cell_length_b     6.33172
_cell_length_c     3.08796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.98099
_cell_volume       122.28054
_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
  Ta1 Ta 0.06010 0.53652 0.00000 1.00000
  Ta2 Ta 0.46348 0.93990 0.00000 1.00000
  Ta3 Ta 0.81251 0.18749 0.50000 1.00000
  Re1 Re 0.10417 0.89583 0.50000 1.00000
  Re2 Re 0.35082 0.30248 0.50000 1.00000
  Re3 Re 0.69752 0.64918 0.50000 1.00000
  B1 B 0.62536 0.37464 0.00000 1.00000
  B2 B 0.43360 0.56640 0.00000 1.00000
  B3 B 0.09985 0.14742 0.00000 1.00000
  B4 B 0.85258 0.90015 0.00000 1.00000
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