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TmSbBrO2

Alexandria ALEX

Alex-ID: agm002363785 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
TmSbBrO2
Alex-ID
agm002363785
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
225.26
ų
晶胞参数 a
3.6422
Å
晶胞参数 b
9.4389
Å
晶胞参数 c
7.3654
Å
α 角
117.18
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TmSbBrO2
Sb
2.00 · 20.0%
Tm
2.00 · 20.0%
O
4.00 · 40.0%
Br
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2130
eV/atom
形成能
-2.3214
eV/atom
校正后总能量
-63.5799
eV
原始总能量
-60.7707
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
3.5011
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_128_spg11

分解产物

TmBrO TmSb2BrO4 Sb

计算时间

2019-02-15 14:09:33

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: agm002363785).

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 agm002363785
data_agm002363785
_cell_length_a     3.64225
_cell_length_b     9.43891
_cell_length_c     7.36540
_cell_angle_alpha  117.17683
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.25948
_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
  Sb1 Sb 0.25000 0.24070 0.53065 1.00000
  Sb2 Sb 0.75000 0.75930 0.46935 1.00000
  Tm1 Tm 0.25000 0.39908 0.12245 1.00000
  Tm2 Tm 0.75000 0.60092 0.87755 1.00000
  O1 O 0.75000 0.64932 0.63478 1.00000
  O2 O 0.25000 0.35068 0.36522 1.00000
  O3 O 0.75000 0.55096 0.17876 1.00000
  O4 O 0.25000 0.44904 0.82124 1.00000
  Br1 Br 0.25000 0.85157 0.10279 1.00000
  Br2 Br 0.75000 0.14843 0.89721 1.00000
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