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BaGdBr4

Alexandria ALEX

Alex-ID: agm002201731 · 空间群: C2/c (#15)

基础信息

化学式
BaGdBr4
Alex-ID
agm002201731
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
405.13
ų
晶胞参数 a
6.9298
Å
晶胞参数 b
8.4218
Å
晶胞参数 c
8.6063
Å
α 角
113.92
°
β 角
107.44
°
γ 角
102.12
°

组成

元素组成(原子分数)
组成信息
化学式
BaGdBr4
Gd
2.00 · 16.7%
Ba
2.00 · 16.7%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0396
eV/atom
形成能
-1.9226
eV/atom
校正后总能量
-68.4616
eV
原始总能量
-68.4616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
9.1040
总磁矩
-13.5925
μB

其他信息

原型 ID

ABC4_167_spg15

分解产物

GdBr2 BaBr2

计算时间

2018-12-29 01:08:23

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: agm002201731).

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 agm002201731
data_agm002201731
_cell_length_a     6.92976
_cell_length_b     8.42182
_cell_length_c     8.60630
_cell_angle_alpha  113.91799
_cell_angle_beta   107.44333
_cell_angle_gamma  102.12494
_cell_volume       405.13232
_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
  Gd1 Gd 0.24978 0.99963 0.99942 1.00000
  Gd2 Gd 0.75121 0.00084 0.00181 1.00000
  Ba1 Ba 0.38727 0.63733 0.27434 1.00000
  Ba2 Ba 0.61246 0.36258 0.72545 1.00000
  Br1 Br 0.01088 0.22940 0.87915 1.00000
  Br2 Br 0.36815 0.64962 0.87906 1.00000
  Br3 Br 0.98908 0.76993 0.12031 1.00000
  Br4 Br 0.63122 0.35048 0.12032 1.00000
  Br5 Br 0.36231 0.94151 0.66168 1.00000
  Br6 Br 0.79928 0.71977 0.66161 1.00000
  Br7 Br 0.63679 0.05851 0.33841 1.00000
  Br8 Br 0.20159 0.28040 0.33844 1.00000
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