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DyNpF7

Alexandria ALEX

Alex-ID: agm024180639 · 空间群: P2_1 (#4)

基础信息

化学式
DyNpF7
Alex-ID
agm024180639
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
313.26
ų
晶胞参数 a
6.1766
Å
晶胞参数 b
6.1355
Å
晶胞参数 c
8.4672
Å
α 角
90.00
°
β 角
102.51
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
DyNpF7
Dy
2.00 · 11.1%
Np
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
-4.1015
eV/atom
校正后总能量
-128.8040
eV
原始总能量
-128.8040
eV

电子结构

间接带隙
0.1993
eV
直接带隙
0.2029
eV
费米能级态密度
4.3740
总磁矩
6.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

NpF4 DyF3

计算时间

2024-12-26 14:28:28

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: agm024180639).

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 agm024180639
data_agm024180639
_cell_length_a     6.17664
_cell_length_b     6.13553
_cell_length_c     8.46717
_cell_angle_alpha  90.00000
_cell_angle_beta   102.51341
_cell_angle_gamma  90.00000
_cell_volume       313.25773
_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 0.32392 0.29464 0.23419 1.00000
  Dy2 Dy 0.67608 0.79464 0.76581 1.00000
  Np1 Np 0.14992 0.29723 0.69677 1.00000
  Np2 Np 0.85008 0.79723 0.30323 1.00000
  F1 F 0.98099 0.07605 0.48996 1.00000
  F2 F 0.01901 0.57605 0.51004 1.00000
  F3 F 0.40107 0.56582 0.75713 1.00000
  F4 F 0.59893 0.06582 0.24287 1.00000
  F5 F 0.40221 0.03020 0.74841 1.00000
  F6 F 0.59779 0.53020 0.25159 1.00000
  F7 F 0.92884 0.05071 0.78836 1.00000
  F8 F 0.07116 0.55071 0.21164 1.00000
  F9 F 0.26727 0.29922 0.96911 1.00000
  F10 F 0.73273 0.79922 0.03089 1.00000
  F11 F 0.35712 0.30043 0.49467 1.00000
  F12 F 0.64288 0.80043 0.50533 1.00000
  F13 F 0.89695 0.51069 0.78184 1.00000
  F14 F 0.10305 0.01069 0.21816 1.00000
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