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DyOF3

Alexandria ALEX

Alex-ID: agm005809313 · 空间群: P2_1/m (#11)

基础信息

化学式
DyOF3
Alex-ID
agm005809313
元素数
3
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
299.11
ų
晶胞参数 a
7.1913
Å
晶胞参数 b
5.8841
Å
晶胞参数 c
7.1410
Å
α 角
98.16
°
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
DyOF3
Dy
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
0.5562
eV/atom
形成能
-3.1199
eV/atom
校正后总能量
-117.6924
eV
原始总能量
-114.8833
eV

电子结构

间接带隙
1.5116
eV
直接带隙
1.5427
eV
费米能级态密度
-0.0001
总磁矩
8.0001
μB

其他信息

原型 ID

ABC3_8569_spg11

分解产物

DyO2F3 DyF3

计算时间

2023-07-05 09:18:54.150166

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: agm005809313).

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 agm005809313
data_agm005809313
_cell_length_a     7.19134
_cell_length_b     5.88405
_cell_length_c     7.14101
_cell_angle_alpha  98.16198
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       299.10549
_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
  Dy1 Dy 0.74994 0.58649 0.48361 1.00000
  Dy2 Dy 0.25006 0.41351 0.51639 1.00000
  Dy3 Dy 0.24994 0.91351 0.01639 1.00000
  Dy4 Dy 0.75006 0.08649 0.98361 1.00000
  O1 O 0.74933 0.41656 0.78823 1.00000
  O2 O 0.25067 0.58344 0.21177 1.00000
  O3 O 0.24933 0.08344 0.71177 1.00000
  O4 O 0.75067 0.91656 0.28823 1.00000
  F1 F 0.74943 0.39068 0.20018 1.00000
  F2 F 0.25057 0.60932 0.79982 1.00000
  F3 F 0.24943 0.10932 0.29982 1.00000
  F4 F 0.75057 0.89068 0.70018 1.00000
  F5 F 0.45005 0.69071 0.44960 1.00000
  F6 F 0.54995 0.30929 0.55040 1.00000
  F7 F 0.95005 0.80929 0.05040 1.00000
  F8 F 0.04995 0.19071 0.94960 1.00000
  F9 F 0.05006 0.68979 0.44825 1.00000
  F10 F 0.94994 0.31021 0.55175 1.00000
  F11 F 0.55006 0.81021 0.05175 1.00000
  F12 F 0.44994 0.18979 0.94825 1.00000
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