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Ac2Pm3Nd7

Alexandria ALEX

Alex-ID: agm101198345 · 空间群: R32 (#155)

基础信息

化学式
Ac2Pm3Nd7
Alex-ID
agm101198345
元素数
3
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
442.42
ų
晶胞参数 a
6.5134
Å
晶胞参数 b
6.5131
Å
晶胞参数 c
12.6235
Å
α 角
75.08
°
β 角
75.08
°
γ 角
59.91
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Pm3Nd7
Ac
2.00 · 16.7%
Pm
3.00 · 25.0%
Nd
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0472
eV/atom
形成能
0.0460
eV/atom
校正后总能量
-55.3237
eV
原始总能量
-55.3237
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
21.1616
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_80_spg166

分解产物

Pm2Nd Ac Nd

计算时间

2025-05-17 04:55:00

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: agm101198345).

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 agm101198345
data_agm101198345
_cell_length_a     6.51335
_cell_length_b     6.51315
_cell_length_c     12.62347
_cell_angle_alpha  75.08431
_cell_angle_beta   75.08438
_cell_angle_gamma  59.90748
_cell_volume       442.42117
_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
  Ac1 Ac 0.33156 0.33408 0.00174 1.00000
  Ac2 Ac 0.66585 0.66836 0.99824 1.00000
  Pm1 Pm 0.99890 0.00098 0.00005 1.00000
  Pm2 Pm 0.16714 0.16859 0.49634 1.00000
  Pm3 Pm 0.83148 0.83287 0.50365 1.00000
  Nd1 Nd 0.49949 0.50051 0.50001 1.00000
  Nd2 Nd 0.08908 0.41009 0.74402 1.00000
  Nd3 Nd 0.41164 0.75599 0.74407 1.00000
  Nd4 Nd 0.75766 0.08752 0.74423 1.00000
  Nd5 Nd 0.91274 0.24221 0.25576 1.00000
  Nd6 Nd 0.59010 0.91074 0.25598 1.00000
  Nd7 Nd 0.24437 0.58808 0.25591 1.00000
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