Ba2MgCo2F10

Alexandria ALEX

Alex-ID: agm011246641 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba2MgCo2F10

Alex-ID

agm011246641

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

425.20

Å³

晶胞参数 a

9.9311

晶胞参数 b

9.9311

晶胞参数 c

7.9408

α 角

69.06

β 角

69.06

γ 角

35.86

组成

元素组成（原子分数）

组成信息

化学式

Ba2MgCo2F10

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0098

eV/atom

形成能

-3.3899

eV/atom

校正后总能量

-169.4818

原始总能量

-161.9858

电子结构

间接带隙

2.9054

直接带隙

2.9254

费米能级态密度

0.0000

总磁矩

12.0000

μB

其他信息

原型 ID

AB2C2D10_74_spg12

分解产物

BaMg2F6 BaCo2F6 BaF2

计算时间

2024-07-02 03:32:36.812966

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: agm011246641).

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 agm011246641
data_agm011246641
_cell_length_a     9.93114
_cell_length_b     9.93114
_cell_length_c     7.94081
_cell_angle_alpha  69.06177
_cell_angle_beta   69.06177
_cell_angle_gamma  35.85955
_cell_volume       425.19666
_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 0.71640 0.71640 0.18183 1.00000
  Ba2 Ba 0.28360 0.28360 0.81817 1.00000
  Ba3 Ba 0.61364 0.61364 0.78100 1.00000
  Ba4 Ba 0.38636 0.38636 0.21900 1.00000
  Mg1 Mg 0.92580 0.92580 0.95693 1.00000
  Mg2 Mg 0.07420 0.07420 0.04307 1.00000
  Co1 Co 0.25359 0.74641 0.50000 1.00000
  Co2 Co 0.74641 0.25359 0.50000 1.00000
  Co3 Co 0.82201 0.82201 0.51723 1.00000
  Co4 Co 0.17799 0.17799 0.48277 1.00000
  F1 F 0.14915 0.62631 0.52844 1.00000
  F2 F 0.85085 0.37369 0.47156 1.00000
  F3 F 0.37369 0.85085 0.47156 1.00000
  F4 F 0.62631 0.14915 0.52844 1.00000
  F5 F 0.48405 0.48405 0.68527 1.00000
  F6 F 0.51595 0.51595 0.31473 1.00000
  F7 F 0.97812 0.97812 0.68717 1.00000
  F8 F 0.02188 0.02188 0.31283 1.00000
  F9 F 0.00000 0.50000 0.50000 1.00000
  F10 F 0.50000 0.00000 0.50000 1.00000
  F11 F 0.86759 0.86759 0.24131 1.00000
  F12 F 0.13241 0.13241 0.75869 1.00000
  F13 F 0.21770 0.78230 0.00000 1.00000
  F14 F 0.78230 0.21770 0.00000 1.00000
  F15 F 0.08798 0.61548 0.97654 1.00000
  F16 F 0.91202 0.38452 0.02346 1.00000
  F17 F 0.38452 0.91202 0.02346 1.00000
  F18 F 0.61548 0.08798 0.97654 1.00000
  F19 F 0.76271 0.76271 0.78531 1.00000
  F20 F 0.23729 0.23729 0.21469 1.00000

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