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YNpF7

Alexandria ALEX

Alex-ID: agm024175848 · 空间群: P2_1 (#4)

基础信息

化学式
YNpF7
Alex-ID
agm024175848
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
314.24
ų
晶胞参数 a
6.1863
Å
晶胞参数 b
6.1402
Å
晶胞参数 c
8.4749
Å
α 角
90.00
°
β 角
102.54
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YNpF7
Y
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
0.0155
eV/atom
形成能
-4.0874
eV/atom
校正后总能量
-132.2681
eV
原始总能量
-132.2681
eV

电子结构

间接带隙
0.1980
eV
直接带隙
0.2008
eV
费米能级态密度
3.9458
总磁矩
6.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

NpF4 YF3

计算时间

2025-01-02 10:16:48

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: agm024175848).

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 agm024175848
data_agm024175848
_cell_length_a     6.18633
_cell_length_b     6.14018
_cell_length_c     8.47492
_cell_angle_alpha  90.00000
_cell_angle_beta   102.54466
_cell_angle_gamma  90.00000
_cell_volume       314.23640
_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
  Y1 Y 0.32403 0.29450 0.73430 1.00000
  Y2 Y 0.67597 0.79450 0.26570 1.00000
  Np1 Np 0.14976 0.29714 0.19670 1.00000
  Np2 Np 0.85024 0.79714 0.80330 1.00000
  F1 F 0.98159 0.07568 0.99000 1.00000
  F2 F 0.01841 0.57568 0.01000 1.00000
  F3 F 0.40019 0.56574 0.25709 1.00000
  F4 F 0.59981 0.06574 0.74291 1.00000
  F5 F 0.40209 0.03094 0.24859 1.00000
  F6 F 0.59791 0.53094 0.75141 1.00000
  F7 F 0.92949 0.05054 0.28822 1.00000
  F8 F 0.07051 0.55054 0.71178 1.00000
  F9 F 0.26707 0.29914 0.46886 1.00000
  F10 F 0.73293 0.79914 0.53114 1.00000
  F11 F 0.35714 0.30075 0.99519 1.00000
  F12 F 0.64286 0.80075 0.00481 1.00000
  F13 F 0.89707 0.50986 0.28175 1.00000
  F14 F 0.10293 0.00986 0.71825 1.00000
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