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Be2Tc3

Alexandria ALEX

Alex-ID: agm005506882 · 空间群: Fdd2 (#43)

基础信息

化学式
Be2Tc3
Alex-ID
agm005506882
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
122.86
ų
晶胞参数 a
7.3440
Å
晶胞参数 b
6.4915
Å
晶胞参数 c
4.8547
Å
α 角
79.23
°
β 角
60.27
°
γ 角
40.50
°

组成

元素组成(原子分数)
组成信息
化学式
Be2Tc3
Be
4.00 · 40.0%
Tc
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3402
eV/atom
形成能
0.0459
eV/atom
校正后总能量
-76.6419
eV
原始总能量
-76.6419
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
6.3699
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_676_spg43

分解产物

BeTc2 Be2Tc

计算时间

2023-03-19 16:47:48.854695

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: agm005506882).

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 agm005506882
data_agm005506882
_cell_length_a     7.34395
_cell_length_b     6.49150
_cell_length_c     4.85470
_cell_angle_alpha  79.23365
_cell_angle_beta   60.26916
_cell_angle_gamma  40.49719
_cell_volume       122.85728
_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
  Be1 Be 0.34762 0.54874 0.18980 1.00000
  Be2 Be 0.91384 0.18980 0.54874 1.00000
  Be3 Be 0.70126 0.90238 0.33616 1.00000
  Be4 Be 0.06020 0.33616 0.90238 1.00000
  Tc1 Tc 0.33743 0.44925 0.72386 1.00000
  Tc2 Tc 0.48946 0.72386 0.44925 1.00000
  Tc3 Tc 0.80075 0.91257 0.76054 1.00000
  Tc4 Tc 0.52614 0.76054 0.91257 1.00000
  Tc5 Tc 0.91165 0.08835 0.08835 1.00000
  Tc6 Tc 0.16165 0.33835 0.33835 1.00000
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