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Ac3Nd6Sm

Alexandria ALEX

Alex-ID: agm005969578 · 空间群: R-3 (#148)

基础信息

化学式
Ac3Nd6Sm
Alex-ID
agm005969578
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
392.49
ų
晶胞参数 a
10.2494
Å
晶胞参数 b
10.2494
Å
晶胞参数 c
7.3232
Å
α 角
45.59
°
β 角
45.59
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Nd6Sm
Ac
3.00 · 30.0%
Nd
6.00 · 60.0%
Sm
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3469
eV/atom
形成能
0.3468
eV/atom
校正后总能量
-42.2154
eV
原始总能量
-42.2154
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
24.2631
总磁矩
-0.0075
μB

其他信息

原型 ID

AB3C6_299_spg146

分解产物

Nd3Sm5 Ac Nd

计算时间

2023-09-18 13:09:55

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: agm005969578).

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 agm005969578
data_agm005969578
_cell_length_a     10.24940
_cell_length_b     10.24940
_cell_length_c     7.32319
_cell_angle_alpha  45.58981
_cell_angle_beta   45.58981
_cell_angle_gamma  60.00000
_cell_volume       392.49018
_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 0.34994 0.34994 0.95019 1.00000
  Ac2 Ac 0.60830 0.60830 0.17510 1.00000
  Ac3 Ac 0.09149 0.09149 0.72553 1.00000
  Nd1 Nd 0.92548 0.59879 0.21941 1.00000
  Nd2 Nd 0.25633 0.92548 0.21941 1.00000
  Nd3 Nd 0.59879 0.25633 0.21941 1.00000
  Nd4 Nd 0.10112 0.44394 0.68027 1.00000
  Nd5 Nd 0.77466 0.10112 0.68027 1.00000
  Nd6 Nd 0.44394 0.77466 0.68027 1.00000
  Sm1 Sm 0.84995 0.84995 0.45015 1.00000
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