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Tb2C2O

Alexandria ALEX

Alex-ID: agm005977331 · 空间群: C2/c (#15)

基础信息

化学式
Tb2C2O
Alex-ID
agm005977331
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
160.82
ų
晶胞参数 a
4.1580
Å
晶胞参数 b
6.3812
Å
晶胞参数 c
6.7563
Å
α 角
108.49
°
β 角
107.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2C2O
Tb
4.00 · 40.0%
C
4.00 · 40.0%
O
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0948
eV/atom
形成能
-1.4240
eV/atom
校正后总能量
-79.5816
eV
原始总能量
-78.1770
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0477
eV
费米能级态密度
3.6257
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_127_spg15

分解产物

Tb4C7 Tb4C5 Tb2O3

计算时间

2023-08-03 11:36:55.605016

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: agm005977331).

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 agm005977331
data_agm005977331
_cell_length_a     4.15804
_cell_length_b     6.38120
_cell_length_c     6.75633
_cell_angle_alpha  108.48763
_cell_angle_beta   107.92153
_cell_angle_gamma  90.00000
_cell_volume       160.81809
_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 0.78702 0.09181 0.26291 1.00000
  Tb2 Tb 0.47589 0.59181 0.26291 1.00000
  Tb3 Tb 0.21298 0.90819 0.73709 1.00000
  Tb4 Tb 0.52411 0.40819 0.73709 1.00000
  C1 C 0.90197 0.47791 0.55448 1.00000
  C2 C 0.34749 0.02209 0.44552 1.00000
  C3 C 0.09803 0.52209 0.44552 1.00000
  C4 C 0.65251 0.97791 0.55448 1.00000
  O1 O 0.52412 0.75000 0.00000 1.00000
  O2 O 0.47588 0.25000 1.00000 1.00000
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