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Ba(EuI3)2

Alexandria ALEX

Alex-ID: agm002154682 · 空间群: P-31m (#162)

基础信息

化学式
Ba(EuI3)2
Alex-ID
agm002154682
元素数
3
位点数
9
空间群
P-31m (#162)
晶系
trigonal
体积
451.15
ų
晶胞参数 a
7.5840
Å
晶胞参数 b
8.2877
Å
晶胞参数 c
8.2878
Å
α 角
60.01
°
β 角
89.99
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(EuI3)2
Eu
2.00 · 22.2%
I
6.00 · 66.7%
Ba
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0278
eV/atom
形成能
-1.6534
eV/atom
校正后总能量
-46.6532
eV
原始总能量
-46.6532
eV

电子结构

间接带隙
1.3224
eV
直接带隙
1.3480
eV
费米能级态密度
0.0000
总磁矩
14.0000
μB

其他信息

原型 ID

AB2C6_4_spg162

分解产物

EuI2 BaI2

计算时间

2018-07-19 12:33:54

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: agm002154682).

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 agm002154682
data_agm002154682
_cell_length_a     7.58399
_cell_length_b     8.28766
_cell_length_c     8.28785
_cell_angle_alpha  60.00534
_cell_angle_beta   89.99428
_cell_angle_gamma  90.00598
_cell_volume       451.15463
_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
  Eu1 Eu 0.50005 0.33325 0.33330 1.00000
  Eu2 Eu 0.49998 0.66670 0.66673 1.00000
  I1 I 0.25720 0.35076 0.64919 1.00000
  I2 I 0.74274 0.64928 0.35072 1.00000
  I3 I 0.25712 0.64911 0.00015 1.00000
  I4 I 0.74289 0.35084 0.99992 1.00000
  I5 I 0.74287 0.00009 0.64919 1.00000
  I6 I 0.25709 0.99994 0.35086 1.00000
  Ba1 Ba 0.00002 0.00001 0.00000 1.00000
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