Ba2FeSe2(ClO3)2

Alexandria ALEX

Alex-ID: agm010707229 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

Ba2FeSe2(ClO3)2

Alex-ID

agm010707229

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

492.12

Å³

晶胞参数 a

5.5135

晶胞参数 b

6.8729

晶胞参数 c

12.9869

α 角

90.00

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

Ba2FeSe2(ClO3)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1625

eV/atom

校正后总能量

-159.3169

原始总能量

-145.4234

电子结构

间接带隙

3.5542

直接带隙

3.6140

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C2D2E6_2_spg58

分解产物

Ba2FeSe2(ClO3)2

计算时间

2024-09-23 01:46:21.200673

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: agm010707229).

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 agm010707229
data_agm010707229
_cell_length_a     5.51353
_cell_length_b     6.87289
_cell_length_c     12.98688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       492.12301
_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
  Ba1 Ba 0.50000 0.29935 0.23222 1.00000
  Ba2 Ba 0.50000 0.70065 0.76778 1.00000
  Ba3 Ba 0.00000 0.79935 0.26778 1.00000
  Ba4 Ba 0.00000 0.20065 0.73222 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.75822 0.07509 1.00000
  Se2 Se 0.00000 0.74178 0.57509 1.00000
  Se3 Se 0.00000 0.25822 0.42491 1.00000
  Se4 Se 0.50000 0.24178 0.92491 1.00000
  Cl1 Cl 0.50000 0.32198 0.60464 1.00000
  Cl2 Cl 0.50000 0.67802 0.39536 1.00000
  Cl3 Cl 0.00000 0.82198 0.89536 1.00000
  Cl4 Cl 0.00000 0.17802 0.10464 1.00000
  O1 O 0.76156 0.89690 0.60911 1.00000
  O2 O 0.23844 0.10310 0.39089 1.00000
  O3 O 0.26156 0.60310 0.10911 1.00000
  O4 O 0.73844 0.39690 0.89089 1.00000
  O5 O 0.73844 0.60310 0.10911 1.00000
  O6 O 0.23844 0.89690 0.60911 1.00000
  O7 O 0.76156 0.10310 0.39089 1.00000
  O8 O 0.26156 0.39690 0.89089 1.00000
  O9 O 0.00000 0.58493 0.67661 1.00000
  O10 O 0.50000 0.08493 0.82339 1.00000
  O11 O 0.50000 0.91507 0.17661 1.00000
  O12 O 0.00000 0.41507 0.32339 1.00000

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