Ba6MgSc2C2(O3F7)2

Alexandria ALEX

Alex-ID: agm005277733 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba6MgSc2C2(O3F7)2

Alex-ID

agm005277733

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

527.96

Å³

晶胞参数 a

9.1381

晶胞参数 b

9.1381

晶胞参数 c

6.4246

α 角

85.27

β 角

85.27

γ 角

81.89

组成

元素组成（原子分数）

组成信息

化学式

Ba6MgSc2C2(O3F7)2

6.00 · 19.4%

1.00 · 3.2%

2.00 · 6.5%

6.00 · 19.4%

14.00 · 45.2%

能量与稳定性

凸包上方能量

0.2582

eV/atom

形成能

-3.4672

eV/atom

校正后总能量

-201.3630

原始总能量

-197.1492

电子结构

间接带隙

0.0000

直接带隙

0.0294

费米能级态密度

5.1874

总磁矩

1.9719

μB

其他信息

原型 ID

AB2C2D6E6F14_6_spg12

分解产物

BaMg2F6 BaCO3 Ba3ScCO3F7 BaF2 Sc2O3 C

计算时间

2023-05-15 10:20:13.745178

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: agm005277733).

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 agm005277733
data_agm005277733
_cell_length_a     9.13814
_cell_length_b     9.13814
_cell_length_c     6.42460
_cell_angle_alpha  85.27278
_cell_angle_beta   85.27278
_cell_angle_gamma  81.89354
_cell_volume       527.95839
_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 0.83641 0.39599 0.24780 1.00000
  Ba2 Ba 0.60401 0.16359 0.75220 1.00000
  Ba3 Ba 0.39599 0.83641 0.24780 1.00000
  Ba4 Ba 0.14613 0.14613 0.88278 1.00000
  Ba5 Ba 0.85387 0.85387 0.11722 1.00000
  Ba6 Ba 0.16359 0.60401 0.75220 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.28635 0.28635 0.31874 1.00000
  Sc2 Sc 0.71365 0.71365 0.68126 1.00000
  C1 C 0.47961 0.47961 0.26909 1.00000
  C2 C 0.52039 0.52039 0.73091 1.00000
  O1 O 0.57218 0.57218 0.21617 1.00000
  O2 O 0.66323 0.47714 0.70301 1.00000
  O3 O 0.52286 0.33677 0.29699 1.00000
  O4 O 0.33677 0.52286 0.29699 1.00000
  O5 O 0.42782 0.42782 0.78383 1.00000
  O6 O 0.47714 0.66323 0.70301 1.00000
  F1 F 0.16439 0.83561 0.50000 1.00000
  F2 F 0.12735 0.12735 0.31155 1.00000
  F3 F 0.87265 0.87265 0.68845 1.00000
  F4 F 0.83561 0.16439 0.50000 1.00000
  F5 F 0.12856 0.36127 0.56266 1.00000
  F6 F 0.63873 0.87144 0.43734 1.00000
  F7 F 0.39443 0.12758 0.08904 1.00000
  F8 F 0.36127 0.12856 0.56266 1.00000
  F9 F 0.12758 0.39443 0.08904 1.00000
  F10 F 0.87242 0.60557 0.91096 1.00000
  F11 F 0.84655 0.15345 0.00000 1.00000
  F12 F 0.15345 0.84655 0.00000 1.00000
  F13 F 0.60557 0.87242 0.91096 1.00000
  F14 F 0.87144 0.63873 0.43734 1.00000

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