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TbMgAgTe3

Alexandria ALEX

Alex-ID: agm005035674 · 空间群: P2_1/m (#11)

基础信息

化学式
TbMgAgTe3
Alex-ID
agm005035674
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
333.89
ų
晶胞参数 a
4.2199
Å
晶胞参数 b
8.4687
Å
晶胞参数 c
9.5900
Å
α 角
103.03
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbMgAgTe3
Tb
2.00 · 16.7%
Mg
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0481
eV/atom
形成能
-0.8563
eV/atom
校正后总能量
-47.2817
eV
原始总能量
-47.2817
eV

电子结构

间接带隙
0.4654
eV
直接带隙
0.5785
eV
费米能级态密度
-0.0409
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_375_spg11

分解产物

TbAgTe2 MgTe

计算时间

2022-07-06 02:43:20.274471

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: agm005035674).

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 agm005035674
data_agm005035674
_cell_length_a     4.21995
_cell_length_b     8.46874
_cell_length_c     9.58997
_cell_angle_alpha  103.03432
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.89273
_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
  Tb1 Tb 0.25000 0.18916 0.24614 1.00000
  Tb2 Tb 0.75000 0.81084 0.75386 1.00000
  Mg1 Mg 0.25000 0.66605 0.16813 1.00000
  Mg2 Mg 0.75000 0.33395 0.83187 1.00000
  Ag1 Ag 0.25000 0.08670 0.58239 1.00000
  Ag2 Ag 0.75000 0.91330 0.41761 1.00000
  Te1 Te 0.75000 0.91387 0.12565 1.00000
  Te2 Te 0.25000 0.08613 0.87435 1.00000
  Te3 Te 0.25000 0.72053 0.49458 1.00000
  Te4 Te 0.75000 0.27947 0.50542 1.00000
  Te5 Te 0.75000 0.41440 0.14417 1.00000
  Te6 Te 0.25000 0.58560 0.85583 1.00000
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