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Nd2P2AuO

Alexandria ALEX

Alex-ID: agm005285191 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd2P2AuO
Alex-ID
agm005285191
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
244.55
ų
晶胞参数 a
7.9140
Å
晶胞参数 b
7.9140
Å
晶胞参数 c
9.9690
Å
α 角
51.15
°
β 角
51.15
°
γ 角
31.07
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2P2AuO
Nd
4.00 · 33.3%
P
4.00 · 33.3%
Au
2.00 · 16.7%
O
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.7750
eV/atom
校正后总能量
-78.5005
eV
原始总能量
-77.0959
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0960
eV
费米能级态密度
1.3900
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_74_spg12

分解产物

Nd2P2AuO

计算时间

2023-05-06 00:53:31.976685

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: agm005285191).

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 agm005285191
data_agm005285191
_cell_length_a     7.91398
_cell_length_b     7.91398
_cell_length_c     9.96900
_cell_angle_alpha  51.14540
_cell_angle_beta   51.14540
_cell_angle_gamma  31.06835
_cell_volume       244.54786
_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
  Nd1 Nd 0.86718 0.86718 0.95272 1.00000
  Nd2 Nd 0.13282 0.13282 0.04728 1.00000
  Nd3 Nd 0.82625 0.82625 0.61637 1.00000
  Nd4 Nd 0.17375 0.17375 0.38363 1.00000
  P1 P 0.45041 0.45041 0.64486 1.00000
  P2 P 0.54959 0.54959 0.35514 1.00000
  P3 P 0.85290 0.85290 0.26541 1.00000
  P4 P 0.14710 0.14710 0.73459 1.00000
  Au1 Au 0.58748 0.58748 0.69854 1.00000
  Au2 Au 0.41252 0.41252 0.30146 1.00000
  O1 O 0.72129 0.72129 0.92700 1.00000
  O2 O 0.27871 0.27871 0.07300 1.00000
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