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NdDyF6

Alexandria ALEX

Alex-ID: agm002362829 · 空间群: Fm-3m (#225)

基础信息

化学式
NdDyF6
Alex-ID
agm002362829
元素数
3
位点数
8
空间群
Fm-3m (#225)
晶系
cubic
体积
180.90
ų
晶胞参数 a
6.3566
Å
晶胞参数 b
6.3566
Å
晶胞参数 c
6.3567
Å
α 角
59.83
°
β 角
59.83
°
γ 角
59.83
°

组成

元素组成(原子分数)
组成信息
化学式
NdDyF6
F
6.00 · 75.0%
Nd
1.00 · 12.5%
Dy
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0508
eV/atom
形成能
-4.4194
eV/atom
校正后总能量
-53.2544
eV
原始总能量
-53.2544
eV

电子结构

间接带隙
7.0189
eV
直接带隙
7.0189
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_1_spg225

分解产物

DyF3 NdF3

计算时间

2019-02-06 15:35:08

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: agm002362829).

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 agm002362829
data_agm002362829
_cell_length_a     6.35658
_cell_length_b     6.35658
_cell_length_c     6.35669
_cell_angle_alpha  59.82575
_cell_angle_beta   59.82575
_cell_angle_gamma  59.82513
_cell_volume       180.90054
_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
  F1 F 0.25573 0.74460 0.25571 1.00000
  F2 F 0.74460 0.25573 0.25571 1.00000
  F3 F 0.25540 0.74427 0.74429 1.00000
  F4 F 0.74427 0.25540 0.74429 1.00000
  F5 F 0.25572 0.25572 0.74461 1.00000
  F6 F 0.74428 0.74428 0.25539 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
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