EuAsBrO2

Alexandria ALEX

Alex-ID: agm002300564 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

EuAsBrO2

Alex-ID

agm002300564

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

212.41

Å³

晶胞参数 a

4.1903

晶胞参数 b

7.1588

晶胞参数 c

7.3096

α 角

104.37

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

EuAsBrO2

2.00 · 20.0%

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0020

eV/atom

形成能

-2.1327

eV/atom

校正后总能量

-74.3530

原始总能量

-71.5438

电子结构

间接带隙

0.4405

直接带隙

0.4802

费米能级态密度

0.0000

总磁矩

14.0000

μB

其他信息

原型 ID

ABCD2_1_spg11

分解产物

Eu2BrO2 EuBr2 As2O3 As

计算时间

2018-12-23 14:48:04

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: agm002300564).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm002300564
data_agm002300564
_cell_length_a     4.19029
_cell_length_b     7.15879
_cell_length_c     7.30957
_cell_angle_alpha  104.36949
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.40842
_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 0.25000 0.30511 0.07081 1.00000
  Eu2 Eu 0.75000 0.69489 0.92919 1.00000
  As1 As 0.25000 0.37461 0.58716 1.00000
  As2 As 0.75000 0.62539 0.41284 1.00000
  O1 O 0.75000 0.45304 0.56932 1.00000
  O2 O 0.25000 0.54696 0.43068 1.00000
  O3 O 0.75000 0.48424 0.17135 1.00000
  O4 O 0.25000 0.51576 0.82865 1.00000
  Br1 Br 0.25000 0.93452 0.20773 1.00000
  Br2 Br 0.75000 0.06548 0.79227 1.00000

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