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BaTmTe3Rh

Alexandria ALEX

Alex-ID: agm002309727 · 空间群: Cmcm (#63)

基础信息

化学式
BaTmTe3Rh
Alex-ID
agm002309727
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
367.07
ų
晶胞参数 a
4.3191
Å
晶胞参数 b
7.9896
Å
晶胞参数 c
11.0477
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.67
°

组成

元素组成(原子分数)
组成信息
化学式
BaTmTe3Rh
Rh
2.00 · 16.7%
Tm
2.00 · 16.7%
Te
6.00 · 50.0%
Ba
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1330
eV/atom
形成能
-1.1225
eV/atom
校正后总能量
-59.8115
eV
原始总能量
-59.8115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0314
eV
费米能级态密度
10.2871
总磁矩
0.0001
μB

其他信息

原型 ID

ABCD3_0_spg63

分解产物

Te8Rh9 TmTeRh Ba(TmTe2)2 BaTe

计算时间

2019-01-13 03:36:08

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: agm002309727).

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 agm002309727
data_agm002309727
_cell_length_a     4.31906
_cell_length_b     7.98962
_cell_length_c     11.04771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.66790
_cell_volume       367.06526
_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
  Rh1 Rh 0.52159 0.04446 0.25000 1.00000
  Rh2 Rh 0.47841 0.95554 0.75000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.36571 0.73113 0.93892 1.00000
  Te2 Te 0.92373 0.84849 0.25000 1.00000
  Te3 Te 0.63429 0.26887 0.43892 1.00000
  Te4 Te 0.63429 0.26887 0.06108 1.00000
  Te5 Te 0.36571 0.73113 0.56108 1.00000
  Te6 Te 0.07627 0.15151 0.75000 1.00000
  Ba1 Ba 0.24811 0.49700 0.25000 1.00000
  Ba2 Ba 0.75189 0.50300 0.75000 1.00000
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