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TbCrO4

Alexandria ALEX

Alex-ID: agm005252579 · 空间群: I4_1/a (#88)

Alexandria Database API

基础信息

化学式
TbCrO4
Alex-ID
agm005252579
元素数
3
位点数
12
空间群
I4_1/a (#88)
晶系
tetragonal
体积
146.84
ų
晶胞参数 a
6.7416
Å
晶胞参数 b
6.7416
Å
晶胞参数 c
6.7416
Å
α 角
135.81
°
β 角
135.81
°
γ 角
64.28
°

组成

元素组成（原子分数）
组成信息
化学式
TbCrO4
Tb
2.00 · 16.7%
Cr
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0271
eV/atom
形成能
-2.7577
eV/atom
校正后总能量
-101.2697
eV
原始总能量
-91.6254
eV

电子结构

间接带隙
0.7069
eV
直接带隙
0.7069
eV
费米能级态密度
-0.1079
总磁矩
2.0000
μB

其他信息

原型 ID

ABC4_3_spg88

分解产物

TbCrO4

计算时间

2023-05-05 07:25:31.229648

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: agm005252579).

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 agm005252579
data_agm005252579
_cell_length_a     6.74157
_cell_length_b     6.74157
_cell_length_c     6.74157
_cell_angle_alpha  135.80834
_cell_angle_beta   135.80834
_cell_angle_gamma  64.27678
_cell_volume       146.83966
_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 0.75000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.56923 0.47093 0.38544 1.00000
  O2 O 0.08549 0.18378 0.61456 1.00000
  O3 O 0.93378 0.81923 0.59830 1.00000
  O4 O 0.22093 0.33549 0.40170 1.00000
  O5 O 0.18077 0.77907 0.11456 1.00000
  O6 O 0.66451 0.06622 0.88544 1.00000
  O7 O 0.81622 0.43077 0.90170 1.00000
  O8 O 0.52907 0.91451 0.09830 1.00000
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