Ba4Co4As4O17F3

Alexandria ALEX

Alex-ID: agm010653620 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba4Co4As4O17F3

Alex-ID

agm010653620

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

480.34

Å³

晶胞参数 a

7.3433

晶胞参数 b

8.2912

晶胞参数 c

8.6057

α 角

68.80

β 角

79.93

γ 角

83.71

组成

元素组成（原子分数）

组成信息

化学式

Ba4Co4As4O17F3

4.00 · 12.5%

17.00 · 53.1%

3.00 · 9.4%

能量与稳定性

凸包上方能量

0.0987

eV/atom

形成能

-2.2411

eV/atom

校正后总能量

-215.0501

原始总能量

-195.6151

电子结构

间接带隙

1.2645

直接带隙

1.2801

费米能级态密度

-0.0052

总磁矩

-1.0026

μB

其他信息

原型 ID

A3B4C4D4E17_3_spg1

分解产物

Co3O4 BaCo2(AsO4)2 Ba5As3O12F Ba(AsO3)2 BaF2

计算时间

2025-03-08 05:58:06

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: agm010653620).

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 agm010653620
data_agm010653620
_cell_length_a     7.34332
_cell_length_b     8.29117
_cell_length_c     8.60571
_cell_angle_alpha  68.79569
_cell_angle_beta   79.92820
_cell_angle_gamma  83.70748
_cell_volume       480.34114
_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 0.52322 0.22706 0.77938 1.00000
  Ba2 Ba 0.94739 0.71507 0.29988 1.00000
  Ba3 Ba 0.29488 0.78564 0.69797 1.00000
  Ba4 Ba 0.73132 0.27098 0.22443 1.00000
  Co1 Co 0.12928 0.24831 0.49671 1.00000
  Co2 Co 0.61325 0.75480 0.00558 1.00000
  Co3 Co 0.33246 0.00211 0.20340 1.00000
  Co4 Co 0.92176 0.49617 0.77886 1.00000
  As1 As 0.45705 0.57263 0.40439 1.00000
  As2 As 0.01302 0.07197 0.92206 1.00000
  As3 As 0.24082 0.43484 0.07312 1.00000
  As4 As 0.78772 0.92208 0.60189 1.00000
  O1 O 0.91535 0.88219 0.95687 1.00000
  O2 O 0.38855 0.36611 0.44264 1.00000
  O3 O 0.09207 0.04333 0.11225 1.00000
  O4 O 0.54484 0.56185 0.58021 1.00000
  O5 O 0.86720 0.12477 0.56259 1.00000
  O6 O 0.33477 0.62697 0.04047 1.00000
  O7 O 0.70232 0.93703 0.42375 1.00000
  O8 O 0.16364 0.45928 0.88589 1.00000
  O9 O 0.28890 0.73960 0.36753 1.00000
  O10 O 0.85023 0.24607 0.90001 1.00000
  O11 O 0.64120 0.60577 0.24012 1.00000
  O12 O 0.18973 0.11190 0.75249 1.00000
  O13 O 0.40651 0.26330 0.09863 1.00000
  O14 O 0.95205 0.75111 0.63825 1.00000
  O15 O 0.06562 0.39058 0.24534 1.00000
  O16 O 0.60073 0.89316 0.76343 1.00000
  O17 O 0.50924 0.94546 0.06853 1.00000
  F1 F 0.99464 0.44378 0.57101 1.00000
  F2 F 0.26026 0.05163 0.41446 1.00000
  F3 F 0.73998 0.55449 0.94785 1.00000

获取直接链接