Ba2BeS(OF)4

Alexandria ALEX

Alex-ID: agm005244967 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Ba2BeS(OF)4

Alex-ID

agm005244967

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

382.48

Å³

晶胞参数 a

8.6659

晶胞参数 b

5.9566

晶胞参数 c

7.4486

α 角

84.14

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

Ba2BeS(OF)4

4.00 · 16.7%

2.00 · 8.3%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.3500

eV/atom

形成能

-3.0341

eV/atom

校正后总能量

-147.2473

原始总能量

-140.3020

电子结构

间接带隙

3.8916

直接带隙

3.8916

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4E4_15_spg4

分解产物

BaBeF4 BaSO4

计算时间

2023-05-09 14:04:58.853263

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: agm005244967).

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 agm005244967
data_agm005244967
_cell_length_a     8.66587
_cell_length_b     5.95663
_cell_length_c     7.44859
_cell_angle_alpha  84.13666
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.47996
_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 0.96609 0.01074 0.58041 1.00000
  Ba2 Ba 0.46609 0.98926 0.41959 1.00000
  Ba3 Ba 0.24684 0.50643 0.91581 1.00000
  Ba4 Ba 0.74684 0.49357 0.08419 1.00000
  Be1 Be 0.65302 0.49619 0.60264 1.00000
  Be2 Be 0.15302 0.50381 0.39736 1.00000
  S1 S 0.49000 0.00334 0.93224 1.00000
  S2 S 0.99000 0.99666 0.06776 1.00000
  O1 O 0.99259 0.80359 0.95023 1.00000
  O2 O 0.47445 0.78615 0.05508 1.00000
  O3 O 0.80488 0.94664 0.14168 1.00000
  O4 O 0.77138 0.08397 0.29111 1.00000
  O5 O 0.27138 0.91603 0.70889 1.00000
  O6 O 0.30488 0.05336 0.85832 1.00000
  O7 O 0.49259 0.19641 0.04977 1.00000
  O8 O 0.97445 0.21385 0.94492 1.00000
  F1 F 0.69328 0.23851 0.60547 1.00000
  F2 F 0.99853 0.47516 0.29467 1.00000
  F3 F 0.12834 0.40222 0.59909 1.00000
  F4 F 0.28027 0.36672 0.30570 1.00000
  F5 F 0.78027 0.63328 0.69430 1.00000
  F6 F 0.62834 0.59778 0.40091 1.00000
  F7 F 0.19328 0.76149 0.39453 1.00000
  F8 F 0.49853 0.52484 0.70533 1.00000

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