导航

HEAS Data Platform · 材料科学计算数据库

PmNd5As6

Alexandria ALEX

Alex-ID: agm006126802 · 空间群: C2/m (#12)

基础信息

化学式
PmNd5As6
Alex-ID
agm006126802
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
329.70
ų
晶胞参数 a
7.3911
Å
晶胞参数 b
7.3925
Å
晶胞参数 c
7.3911
Å
α 角
59.99
°
β 角
80.40
°
γ 角
70.52
°

组成

元素组成(原子分数)
组成信息
化学式
PmNd5As6
As
6.00 · 50.0%
Nd
5.00 · 41.7%
Pm
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-1.5138
eV/atom
校正后总能量
-74.6756
eV
原始总能量
-74.6756
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
1.0451
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

PmNd3As4 NdAs

计算时间

2023-08-18 05:30:56.181902

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: agm006126802).

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 agm006126802
data_agm006126802
_cell_length_a     7.39110
_cell_length_b     7.39246
_cell_length_c     7.39114
_cell_angle_alpha  59.99408
_cell_angle_beta   80.40194
_cell_angle_gamma  70.52406
_cell_volume       329.70433
_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
  As1 As 0.75076 0.08303 0.33227 1.00000
  As2 As 0.24924 0.58470 0.33227 1.00000
  As3 As 0.24944 0.24914 0.00000 1.00000
  As4 As 0.75056 0.75086 1.00000 1.00000
  As5 As 0.75076 0.41530 0.66773 1.00000
  As6 As 0.24924 0.91697 0.66773 1.00000
  Nd1 Nd 0.50000 0.16685 0.66630 1.00000
  Nd2 Nd 1.00000 0.33339 0.33322 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.66661 0.66678 1.00000
  Nd5 Nd 0.50000 0.83315 0.33370 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
获取直接链接