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Tb6Te2C3Br

Alexandria ALEX

Alex-ID: agm034756724 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb6Te2C3Br
Alex-ID
agm034756724
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
267.13
ų
晶胞参数 a
9.1531
Å
晶胞参数 b
9.1531
Å
晶胞参数 c
8.3148
Å
α 角
70.31
°
β 角
70.31
°
γ 角
24.11
°

组成

元素组成（原子分数）
组成信息
化学式
Tb6Te2C3Br
Tb
6.00 · 50.0%
Te
2.00 · 16.7%
C
3.00 · 25.0%
Br
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9082
eV/atom
校正后总能量
-74.3198
eV
原始总能量
-74.3198
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
2.8704
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Tb6Te2C3Br

计算时间

2024-08-25 00:06:11.559402

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: agm034756724).

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 agm034756724
data_agm034756724
_cell_length_a     9.15307
_cell_length_b     9.15307
_cell_length_c     8.31476
_cell_angle_alpha  70.31188
_cell_angle_beta   70.31188
_cell_angle_gamma  24.10899
_cell_volume       267.12504
_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 0.31819 0.31819 0.04867 1.00000
  Tb2 Tb 0.65359 0.65359 0.38335 1.00000
  Tb3 Tb 0.68181 0.68181 0.95133 1.00000
  Tb4 Tb 0.98501 0.98501 0.71196 1.00000
  Tb5 Tb 0.01499 0.01499 0.28804 1.00000
  Tb6 Tb 0.34641 0.34641 0.61665 1.00000
  Te1 Te 0.83624 0.83624 0.32778 1.00000
  Te2 Te 0.16376 0.16376 0.67222 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.83389 0.83389 0.83450 1.00000
  C3 C 0.16611 0.16611 0.16550 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
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