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KBe2HgF8

Alexandria ALEX

Alex-ID: agm004875666 · 空间群: C2/m (#12)

基础信息

化学式
KBe2HgF8
Alex-ID
agm004875666
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
183.03
ų
晶胞参数 a
4.9023
Å
晶胞参数 b
4.9023
Å
晶胞参数 c
8.1822
Å
α 角
85.80
°
β 角
85.80
°
γ 角
69.15
°

组成

元素组成(原子分数)
组成信息
化学式
KBe2HgF8
K
1.00 · 8.3%
Be
2.00 · 16.7%
Hg
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0615
eV/atom
形成能
-2.7553
eV/atom
校正后总能量
-53.3434
eV
原始总能量
-53.3434
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0189
eV
费米能级态密度
6.2479
总磁矩
1.0959
μB

其他信息

原型 ID

ABC2D8_13_spg5

分解产物

KHgF4 BeF2

计算时间

2022-08-10 09:13:11.648039

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: agm004875666).

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 agm004875666
data_agm004875666
_cell_length_a     4.90227
_cell_length_b     4.90227
_cell_length_c     8.18218
_cell_angle_alpha  85.79980
_cell_angle_beta   85.79980
_cell_angle_gamma  69.14623
_cell_volume       183.02682
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.61485 0.61485 0.22204 1.00000
  Be2 Be 0.38515 0.38515 0.77796 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.72831 0.25985 0.78690 1.00000
  F2 F 0.73123 0.73123 0.05350 1.00000
  F3 F 0.69498 0.69498 0.38146 1.00000
  F4 F 0.30502 0.30502 0.61854 1.00000
  F5 F 0.26877 0.26877 0.94650 1.00000
  F6 F 0.25985 0.72831 0.78690 1.00000
  F7 F 0.74015 0.27169 0.21310 1.00000
  F8 F 0.27169 0.74015 0.21310 1.00000
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