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TbIBrO4

Alexandria ALEX

Alex-ID: agm005046830 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
TbIBrO4
Alex-ID
agm005046830
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
250.86
ų
晶胞参数 a
6.5400
Å
晶胞参数 b
6.5400
Å
晶胞参数 c
6.5443
Å
α 角
91.89
°
β 角
91.89
°
γ 角
63.75
°

组成

元素组成（原子分数）
组成信息
化学式
TbIBrO4
Tb
2.00 · 14.3%
I
2.00 · 14.3%
Br
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1661
eV/atom
形成能
-1.7095
eV/atom
校正后总能量
-79.3088
eV
原始总能量
-73.6904
eV

电子结构

间接带隙
1.4277
eV
直接带隙
1.4491
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_727_spg12

分解产物

TbBrO Tb6IO12 Tb(IO3)3 Br

计算时间

2022-07-15 20:33:58.184823

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: agm005046830).

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 agm005046830
data_agm005046830
_cell_length_a     6.54002
_cell_length_b     6.54002
_cell_length_c     6.54432
_cell_angle_alpha  91.89281
_cell_angle_beta   91.89281
_cell_angle_gamma  63.75346
_cell_volume       250.86355
_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 0.26848 0.26848 0.83711 1.00000
  Tb2 Tb 0.73152 0.73152 0.16289 1.00000
  I1 I 0.62537 0.62537 0.66212 1.00000
  I2 I 0.37463 0.37463 0.33788 1.00000
  Br1 Br 0.05550 0.05550 0.16268 1.00000
  Br2 Br 0.94450 0.94450 0.83732 1.00000
  O1 O 0.22470 0.22470 0.49198 1.00000
  O2 O 0.77530 0.77530 0.50802 1.00000
  O3 O 0.13023 0.51243 0.15179 1.00000
  O4 O 0.54664 0.54664 0.24224 1.00000
  O5 O 0.48757 0.86977 0.84821 1.00000
  O6 O 0.51243 0.13023 0.15179 1.00000
  O7 O 0.45336 0.45336 0.75776 1.00000
  O8 O 0.86977 0.48757 0.84821 1.00000
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