Ba2MnFeClF7

Alexandria ALEX

Alex-ID: agm010908013 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ba2MnFeClF7

Alex-ID

agm010908013

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

414.07

Å³

晶胞参数 a

5.9177

晶胞参数 b

7.9734

晶胞参数 c

9.1572

α 角

73.40

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

Ba2MnFeClF7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0061

eV/atom

形成能

-3.3698

eV/atom

校正后总能量

-146.2271

原始总能量

-137.3994

电子结构

间接带隙

3.5303

直接带隙

3.5303

费米能级态密度

0.0000

总磁矩

18.0053

μB

其他信息

原型 ID

ABCD2E7_3_spg11

分解产物

Ba2Mn(ClF2)2 BaF2 MnF2 FeF2

计算时间

2024-04-21 20:57:13.821073

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: agm010908013).

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 agm010908013
data_agm010908013
_cell_length_a     5.91766
_cell_length_b     7.97337
_cell_length_c     9.15724
_cell_angle_alpha  73.40261
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.07061
_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 0.75000 0.30852 0.92457 1.00000
  Ba2 Ba 0.25000 0.69148 0.07543 1.00000
  Ba3 Ba 0.25000 0.65987 0.59080 1.00000
  Ba4 Ba 0.75000 0.34013 0.40920 1.00000
  Mn1 Mn 0.75000 0.82936 0.26732 1.00000
  Mn2 Mn 0.25000 0.17064 0.73268 1.00000
  Fe1 Fe 0.25000 0.18548 0.17110 1.00000
  Fe2 Fe 0.75000 0.81452 0.82890 1.00000
  Cl1 Cl 0.75000 0.88421 0.53404 1.00000
  Cl2 Cl 0.25000 0.11579 0.46596 1.00000
  F1 F 0.99583 0.36462 0.65172 1.00000
  F2 F 0.49661 0.00723 0.16375 1.00000
  F3 F 0.50729 0.62534 0.83986 1.00000
  F4 F 0.00729 0.37466 0.16014 1.00000
  F5 F 0.00339 0.00723 0.16375 1.00000
  F6 F 0.49271 0.37466 0.16014 1.00000
  F7 F 0.50339 0.99277 0.83625 1.00000
  F8 F 0.50417 0.36462 0.65172 1.00000
  F9 F 0.99661 0.99277 0.83625 1.00000
  F10 F 0.25000 0.26592 0.92897 1.00000
  F11 F 0.49583 0.63538 0.34828 1.00000
  F12 F 0.00417 0.63538 0.34828 1.00000
  F13 F 0.75000 0.73408 0.07103 1.00000
  F14 F 0.99271 0.62534 0.83986 1.00000

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