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BaBe(TcO4)2

Alexandria ALEX

Alex-ID: agm004875213 · 空间群: C2/m (#12)

基础信息

化学式
BaBe(TcO4)2
Alex-ID
agm004875213
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
184.57
ų
晶胞参数 a
5.1219
Å
晶胞参数 b
5.1219
Å
晶胞参数 c
7.6939
Å
α 角
85.93
°
β 角
85.93
°
γ 角
66.60
°

组成

元素组成(原子分数)
组成信息
化学式
BaBe(TcO4)2
Ba
1.00 · 8.3%
Be
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2246
eV/atom
形成能
-2.2111
eV/atom
校正后总能量
-92.5798
eV
原始总能量
-86.9615
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0197
eV
费米能级态密度
7.0305
总磁矩
2.0273
μB

其他信息

原型 ID

ABC2D8_34_spg12

分解产物

BaTcO4 Ba(TcO4)2 BeO TcO2

计算时间

2022-08-10 11:34:36.623669

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: agm004875213).

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 agm004875213
data_agm004875213
_cell_length_a     5.12185
_cell_length_b     5.12185
_cell_length_c     7.69394
_cell_angle_alpha  85.92913
_cell_angle_beta   85.92913
_cell_angle_gamma  66.60455
_cell_volume       184.57467
_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 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.63238 0.63238 0.20084 1.00000
  Tc2 Tc 0.36762 0.36762 0.79916 1.00000
  O1 O 0.74741 0.21691 0.82049 1.00000
  O2 O 0.79741 0.79741 0.04644 1.00000
  O3 O 0.68541 0.68541 0.42162 1.00000
  O4 O 0.31459 0.31459 0.57838 1.00000
  O5 O 0.20259 0.20259 0.95356 1.00000
  O6 O 0.21691 0.74741 0.82049 1.00000
  O7 O 0.78309 0.25259 0.17951 1.00000
  O8 O 0.25259 0.78309 0.17951 1.00000
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