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Nd12PaCo7

Alexandria ALEX

Alex-ID: agm005808957 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Nd12PaCo7
Alex-ID
agm005808957
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
538.93
ų
晶胞参数 a
8.8928
Å
晶胞参数 b
8.8928
Å
晶胞参数 c
8.8928
Å
α 角
109.59
°
β 角
109.59
°
γ 角
109.59
°

组成

元素组成（原子分数）
组成信息
化学式
Nd12PaCo7
Nd
12.00 · 60.0%
Pa
1.00 · 5.0%
Co
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-0.0775
eV/atom
校正后总能量
-118.1842
eV
原始总能量
-118.1842
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0209
eV
费米能级态密度
19.9180
总磁矩
-0.0002
μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Nd5Co2 NdPaCo2 NdCo

计算时间

2023-07-15 17:22:24.419801

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: agm005808957).

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 agm005808957
data_agm005808957
_cell_length_a     8.89282
_cell_length_b     8.89282
_cell_length_c     8.89282
_cell_angle_alpha  109.59240
_cell_angle_beta   109.59241
_cell_angle_gamma  109.59241
_cell_volume       538.93056
_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 0.90440 0.34244 0.75694 1.00000
  Nd2 Nd 0.65756 0.24306 0.09560 1.00000
  Nd3 Nd 0.42418 0.12926 0.34272 1.00000
  Nd4 Nd 0.87074 0.65728 0.57582 1.00000
  Nd5 Nd 0.24306 0.09560 0.65756 1.00000
  Nd6 Nd 0.65728 0.57582 0.87074 1.00000
  Nd7 Nd 0.34272 0.42418 0.12926 1.00000
  Nd8 Nd 0.75694 0.90440 0.34244 1.00000
  Nd9 Nd 0.12926 0.34272 0.42418 1.00000
  Nd10 Nd 0.57582 0.87074 0.65728 1.00000
  Nd11 Nd 0.34244 0.75694 0.90440 1.00000
  Nd12 Nd 0.09560 0.65756 0.24306 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.04550 0.73445 0.95770 1.00000
  Co2 Co 0.26555 0.04230 0.95450 1.00000
  Co3 Co 0.04230 0.95450 0.26555 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  Co5 Co 0.95770 0.04550 0.73445 1.00000
  Co6 Co 0.73445 0.95770 0.04550 1.00000
  Co7 Co 0.95450 0.26555 0.04230 1.00000
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