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Ba3CeMgTe6

Alexandria ALEX

Alex-ID: agm021995173 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Ba3CeMgTe6
Alex-ID
agm021995173
元素数
4
位点数
22
空间群
R-3c (#167)
晶系
trigonal
体积
809.18
ų
晶胞参数 a
9.3292
Å
晶胞参数 b
9.3292
Å
晶胞参数 c
9.3292
Å
α 角
92.69
°
β 角
92.69
°
γ 角
92.69
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3CeMgTe6
Ba
6.00 · 27.3%
Ce
2.00 · 9.1%
Mg
2.00 · 9.1%
Te
12.00 · 54.5%

能量与稳定性

凸包上方能量
0.0159
eV/atom
形成能
-1.4569
eV/atom
校正后总能量
-96.3459
eV
原始总能量
-96.3459
eV

电子结构

间接带隙
0.2769
eV
直接带隙
0.2916
eV
费米能级态密度
0.8448
总磁矩
0.1430
μB

其他信息

原型 ID

ABC3D6_0_spg2

分解产物

CeTe2 BaTe MgTe

计算时间

2024-12-05 11:44:41

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: agm021995173).

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 agm021995173
data_agm021995173
_cell_length_a     9.32922
_cell_length_b     9.32922
_cell_length_c     9.32922
_cell_angle_alpha  92.69342
_cell_angle_beta   92.69342
_cell_angle_gamma  92.69342
_cell_volume       809.18442
_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 0.86204 0.63796 0.25000 1.00000
  Ba2 Ba 0.25000 0.86204 0.63796 1.00000
  Ba3 Ba 0.63796 0.25000 0.86204 1.00000
  Ba4 Ba 0.75000 0.13796 0.36204 1.00000
  Ba5 Ba 0.36204 0.75000 0.13796 1.00000
  Ba6 Ba 0.13796 0.36204 0.75000 1.00000
  Ce1 Ce 0.75000 0.75000 0.75000 1.00000
  Ce2 Ce 0.25000 0.25000 0.25000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.69374 0.91232 0.03998 1.00000
  Te2 Te 0.03998 0.69374 0.91232 1.00000
  Te3 Te 0.91232 0.03998 0.69374 1.00000
  Te4 Te 0.53998 0.41232 0.19374 1.00000
  Te5 Te 0.19374 0.53998 0.41232 1.00000
  Te6 Te 0.41232 0.19374 0.53998 1.00000
  Te7 Te 0.30626 0.08768 0.96002 1.00000
  Te8 Te 0.96002 0.30626 0.08768 1.00000
  Te9 Te 0.08768 0.96002 0.30626 1.00000
  Te10 Te 0.46002 0.58768 0.80626 1.00000
  Te11 Te 0.80626 0.46002 0.58768 1.00000
  Te12 Te 0.58768 0.80626 0.46002 1.00000
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