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TmCdBO4

Alexandria ALEX

Alex-ID: agm005061925 · 空间群: Imma (#74)

基础信息

化学式
TmCdBO4
Alex-ID
agm005061925
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
154.10
ų
晶胞参数 a
5.7836
Å
晶胞参数 b
6.0025
Å
晶胞参数 c
6.0025
Å
α 角
63.96
°
β 角
61.20
°
γ 角
61.20
°

组成

元素组成(原子分数)
组成信息
化学式
TmCdBO4
Tm
2.00 · 14.3%
Cd
2.00 · 14.3%
B
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.4860
eV/atom
形成能
-2.4620
eV/atom
校正后总能量
-98.2792
eV
原始总能量
-92.6609
eV

电子结构

间接带隙
0.6323
eV
直接带隙
0.8306
eV
费米能级态密度
-0.0387
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

CdO TmBO3

计算时间

2022-07-15 07:45:36.876079

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: agm005061925).

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 agm005061925
data_agm005061925
_cell_length_a     5.78359
_cell_length_b     6.00249
_cell_length_c     6.00249
_cell_angle_alpha  63.95804
_cell_angle_beta   61.19918
_cell_angle_gamma  61.19918
_cell_volume       154.09758
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  B1 B 0.62997 0.62003 0.12003 1.00000
  B2 B 0.37003 0.37997 0.87997 1.00000
  O1 O 0.73412 0.70890 0.82285 1.00000
  O2 O 0.26588 0.67715 0.79110 1.00000
  O3 O 0.73412 0.32285 0.20890 1.00000
  O4 O 0.26588 0.29110 0.17715 1.00000
  O5 O 0.29449 0.73134 0.23134 1.00000
  O6 O 0.74283 0.73134 0.23134 1.00000
  O7 O 0.25717 0.26866 0.76866 1.00000
  O8 O 0.70551 0.26866 0.76866 1.00000
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