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LaPbF7

Alexandria ALEX

Alex-ID: agm024187646 · 空间群: P2_1 (#4)

基础信息

化学式
LaPbF7
Alex-ID
agm024187646
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
332.24
ų
晶胞参数 a
6.1325
Å
晶胞参数 b
6.3868
Å
晶胞参数 c
8.7107
Å
α 角
76.86
°
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
LaPbF7
La
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.2892
eV/atom
校正后总能量
-96.3647
eV
原始总能量
-96.3647
eV

电子结构

间接带隙
3.0717
eV
直接带隙
3.0717
eV
费米能级态密度
0.0000
总磁矩
0.1457
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

LaPbF7

计算时间

2024-08-26 01:14:53.502956

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: agm024187646).

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 agm024187646
data_agm024187646
_cell_length_a     6.13250
_cell_length_b     6.38678
_cell_length_c     8.71066
_cell_angle_alpha  76.86422
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.24322
_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
  La1 La 0.75561 0.15595 0.80917 1.00000
  La2 La 0.25561 0.84405 0.19083 1.00000
  Pb1 Pb 0.75846 0.31306 0.27372 1.00000
  Pb2 Pb 0.25846 0.68694 0.72628 1.00000
  F1 F 0.48875 0.01455 0.99307 1.00000
  F2 F 0.98875 0.98545 0.00693 1.00000
  F3 F 0.49177 0.44052 0.73985 1.00000
  F4 F 0.99177 0.55948 0.26015 1.00000
  F5 F 0.75599 0.27680 0.51840 1.00000
  F6 F 0.25599 0.72320 0.48160 1.00000
  F7 F 0.01917 0.44422 0.74355 1.00000
  F8 F 0.51917 0.55578 0.25645 1.00000
  F9 F 0.51606 0.91102 0.70231 1.00000
  F10 F 0.01606 0.08898 0.29769 1.00000
  F11 F 0.51655 0.07382 0.29807 1.00000
  F12 F 0.01655 0.92618 0.70193 1.00000
  F13 F 0.75964 0.36690 0.02791 1.00000
  F14 F 0.25964 0.63310 0.97209 1.00000
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