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LaOF3

Alexandria ALEX

Alex-ID: agm005809263 · 空间群: Cmce (#64)

基础信息

化学式
LaOF3
Alex-ID
agm005809263
元素数
3
位点数
20
空间群
Cmce (#64)
晶系
orthorhombic
体积
488.00
ų
晶胞参数 a
7.6743
Å
晶胞参数 b
8.2432
Å
晶胞参数 c
8.2562
Å
α 角
110.88
°
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
LaOF3
La
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-3.6152
eV/atom
校正后总能量
-128.8933
eV
原始总能量
-126.0841
eV

电子结构

间接带隙
2.2017
eV
直接带隙
2.2018
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABC3_8604_spg64

分解产物

LaO2F3 LaF3

计算时间

2023-07-05 16:38:50.065129

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: agm005809263).

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 agm005809263
data_agm005809263
_cell_length_a     7.67429
_cell_length_b     8.24316
_cell_length_c     8.25618
_cell_angle_alpha  110.87724
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.99890
_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 0.75001 0.50421 0.49658 1.00000
  La2 La 0.24999 0.49579 0.50342 1.00000
  La3 La 0.25001 0.99579 0.00342 1.00000
  La4 La 0.74999 0.00421 0.99658 1.00000
  O1 O 0.91984 0.49930 0.00054 1.00000
  O2 O 0.08016 0.50070 0.99946 1.00000
  O3 O 0.41984 0.00070 0.49946 1.00000
  O4 O 0.58016 0.99930 0.50054 1.00000
  F1 F 0.75008 0.25601 0.24476 1.00000
  F2 F 0.24992 0.74399 0.75524 1.00000
  F3 F 0.25008 0.24399 0.25524 1.00000
  F4 F 0.74992 0.75601 0.74476 1.00000
  F5 F 0.49496 0.59748 0.39699 1.00000
  F6 F 0.50504 0.40252 0.60301 1.00000
  F7 F 0.99496 0.90252 0.10301 1.00000
  F8 F 0.00504 0.09748 0.89699 1.00000
  F9 F 0.00511 0.60355 0.40306 1.00000
  F10 F 0.99489 0.39645 0.59694 1.00000
  F11 F 0.50511 0.89645 0.09694 1.00000
  F12 F 0.49489 0.10355 0.90306 1.00000
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