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Ba2HfTe5Au

Alexandria ALEX

Alex-ID: agm005160288 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2HfTe5Au
Alex-ID
agm005160288
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
635.08
ų
晶胞参数 a
4.3633
Å
晶胞参数 b
10.9551
Å
晶胞参数 c
13.5576
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.49
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2HfTe5Au
Ba
4.00 · 22.2%
Hf
2.00 · 11.1%
Te
10.00 · 55.6%
Au
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0585
eV/atom
形成能
-1.0368
eV/atom
校正后总能量
-84.2310
eV
原始总能量
-84.2310
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.1411
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_224_spg36

分解产物

BaTe HfTe2 TeAu

计算时间

2023-01-19 13:51:28.336888

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: agm005160288).

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 agm005160288
data_agm005160288
_cell_length_a     4.36332
_cell_length_b     10.95508
_cell_length_c     13.55758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.48701
_cell_volume       635.07845
_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 0.88194 0.76388 0.82356 1.00000
  Ba2 Ba 0.12370 0.24740 0.72774 1.00000
  Ba3 Ba 0.11806 0.23612 0.32356 1.00000
  Ba4 Ba 0.87630 0.75260 0.22774 1.00000
  Hf1 Hf 0.77819 0.55639 0.51958 1.00000
  Hf2 Hf 0.22181 0.44361 0.01958 1.00000
  Te1 Te 0.35372 0.70744 0.02419 1.00000
  Te2 Te 0.71822 0.43645 0.87432 1.00000
  Te3 Te 0.49714 0.99429 0.74345 1.00000
  Te4 Te 0.29119 0.58239 0.66261 1.00000
  Te5 Te 0.91658 0.83316 0.52598 1.00000
  Te6 Te 0.64628 0.29256 0.52419 1.00000
  Te7 Te 0.28178 0.56355 0.37432 1.00000
  Te8 Te 0.50286 0.00571 0.24345 1.00000
  Te9 Te 0.70881 0.41761 0.16261 1.00000
  Te10 Te 0.08342 0.16684 0.02598 1.00000
  Au1 Au 0.54634 0.09268 0.92254 1.00000
  Au2 Au 0.45366 0.90732 0.42254 1.00000
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