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Tb4C2Br5

Alexandria ALEX

Alex-ID: agm002201799 · 空间群: C2/m (#12)

基础信息

化学式
Tb4C2Br5
Alex-ID
agm002201799
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
282.11
ų
晶胞参数 a
3.7850
Å
晶胞参数 b
8.0538
Å
晶胞参数 c
9.7040
Å
α 角
103.23
°
β 角
101.25
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4C2Br5
C
2.00 · 18.2%
Tb
4.00 · 36.4%
Br
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0248
eV/atom
形成能
-1.3492
eV/atom
校正后总能量
-60.1832
eV
原始总能量
-60.1832
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
1.7340
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_5_spg12

分解产物

Tb2CBr2 TbCBr Tb5C2Br9

计算时间

2018-07-14 13:17:01

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: agm002201799).

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 agm002201799
data_agm002201799
_cell_length_a     3.78502
_cell_length_b     8.05378
_cell_length_c     9.70395
_cell_angle_alpha  103.23472
_cell_angle_beta   101.24890
_cell_angle_gamma  90.00096
_cell_volume       282.11490
_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
  C1 C 0.53839 0.52078 0.07672 1.00000
  C2 C 0.46161 0.47922 0.92328 1.00000
  Tb1 Tb 0.99909 0.30197 0.99819 1.00000
  Tb2 Tb 0.34439 0.40748 0.68895 1.00000
  Tb3 Tb 0.00091 0.69803 0.00181 1.00000
  Tb4 Tb 0.65561 0.59252 0.31105 1.00000
  Br1 Br 0.17020 0.32776 0.34024 1.00000
  Br2 Br 0.16060 0.86090 0.32100 1.00000
  Br3 Br 0.83940 0.13910 0.67900 1.00000
  Br4 Br 0.82980 0.67224 0.65976 1.00000
  Br5 Br 0.50000 0.00000 0.00000 1.00000
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