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MnTc2F8

Alexandria ALEX

Alex-ID: agm005998027 · 空间群: C2/m (#12)

基础信息

化学式
MnTc2F8
Alex-ID
agm005998027
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
155.42
ų
晶胞参数 a
4.6234
Å
晶胞参数 b
7.2192
Å
晶胞参数 c
5.9390
Å
α 角
127.44
°
β 角
82.82
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
MnTc2F8
Mn
1.00 · 9.1%
Tc
2.00 · 18.2%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1766
eV/atom
形成能
-2.3184
eV/atom
校正后总能量
-66.7684
eV
原始总能量
-65.0876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0989
eV
费米能级态密度
1.1269
总磁矩
11.0187
μB

其他信息

原型 ID

AB2C8_1585_spg12

分解产物

MnTcF6 TcF4 Tc

计算时间

2023-10-16 13:14:48.939009

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: agm005998027).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005998027
data_agm005998027
_cell_length_a     4.62342
_cell_length_b     7.21920
_cell_length_c     5.93896
_cell_angle_alpha  127.44154
_cell_angle_beta   82.82053
_cell_angle_gamma  89.97991
_cell_volume       155.41850
_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
  Mn1 Mn 0.00000 0.00000 0.99999 1.00000
  Tc1 Tc 0.24138 0.38400 0.76805 1.00000
  Tc2 Tc 0.75862 0.61600 0.23193 1.00000
  F1 F 0.28159 0.60515 0.21013 1.00000
  F2 F 0.71841 0.39485 0.78984 1.00000
  F3 F 0.75914 0.88466 0.22246 1.00000
  F4 F 0.23598 0.17346 0.34736 1.00000
  F5 F 0.24085 0.66197 0.77715 1.00000
  F6 F 0.24085 0.11535 0.77752 1.00000
  F7 F 0.76402 0.82653 0.65262 1.00000
  F8 F 0.75915 0.33803 0.22285 1.00000
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