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Ac3Nd2Sm

Alexandria ALEX

Alex-ID: agm017233898 · 空间群: C2/c (#15)

基础信息

化学式
Ac3Nd2Sm
Alex-ID
agm017233898
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
477.60
ų
晶胞参数 a
10.1379
Å
晶胞参数 b
10.1379
Å
晶胞参数 c
6.6663
Å
α 角
89.51
°
β 角
90.49
°
γ 角
135.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Nd2Sm
Ac
6.00 · 50.0%
Nd
4.00 · 33.3%
Sm
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0474
eV/atom
形成能
0.0472
eV/atom
校正后总能量
-52.6207
eV
原始总能量
-52.6207
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0128
eV
费米能级态密度
23.3669
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1770_spg63

分解产物

Nd3Sm5 Ac Nd

计算时间

2025-04-14 04:13:08

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: agm017233898).

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 agm017233898
data_agm017233898
_cell_length_a     10.13790
_cell_length_b     10.13790
_cell_length_c     6.66626
_cell_angle_alpha  89.51474
_cell_angle_beta   90.48526
_cell_angle_gamma  135.80441
_cell_volume       477.59690
_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 0.37456 0.37456 0.25000 1.00000
  Ac2 Ac 0.62544 0.62544 0.75000 1.00000
  Ac3 Ac 0.29102 0.95847 0.08254 1.00000
  Ac4 Ac 0.95847 0.29102 0.41746 1.00000
  Ac5 Ac 0.04153 0.70898 0.58254 1.00000
  Ac6 Ac 0.70898 0.04153 0.91746 1.00000
  Nd1 Nd 0.54145 0.20837 0.58351 1.00000
  Nd2 Nd 0.79163 0.45855 0.08351 1.00000
  Nd3 Nd 0.20837 0.54145 0.91649 1.00000
  Nd4 Nd 0.45855 0.79163 0.41649 1.00000
  Sm1 Sm 0.12460 0.12460 0.75000 1.00000
  Sm2 Sm 0.87540 0.87540 0.25000 1.00000
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