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Ac3NdSm6

Alexandria ALEX

Alex-ID: agm005997149 · 空间群: R-3 (#148)

基础信息

化学式
Ac3NdSm6
Alex-ID
agm005997149
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
385.33
ų
晶胞参数 a
10.1952
Å
晶胞参数 b
10.1952
Å
晶胞参数 c
7.2781
Å
α 角
45.54
°
β 角
45.54
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3NdSm6
Ac
3.00 · 30.0%
Nd
1.00 · 10.0%
Sm
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3805
eV/atom
形成能
0.3801
eV/atom
校正后总能量
-41.6374
eV
原始总能量
-41.6374
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
24.7695
总磁矩
1.2765
μB

其他信息

原型 ID

AB3C6_299_spg146

分解产物

NdSm5 Ac Sm

计算时间

2023-09-18 15:20:31

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: agm005997149).

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 agm005997149
data_agm005997149
_cell_length_a     10.19520
_cell_length_b     10.19520
_cell_length_c     7.27812
_cell_angle_alpha  45.54081
_cell_angle_beta   45.54082
_cell_angle_gamma  60.00000
_cell_volume       385.32525
_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 0.34992 0.34992 0.95023 1.00000
  Ac2 Ac 0.60891 0.60891 0.17327 1.00000
  Ac3 Ac 0.09105 0.09105 0.72686 1.00000
  Nd1 Nd 0.84991 0.84991 0.45027 1.00000
  Sm1 Sm 0.92522 0.59766 0.22210 1.00000
  Sm2 Sm 0.25501 0.92522 0.22210 1.00000
  Sm3 Sm 0.59766 0.25501 0.22210 1.00000
  Sm4 Sm 0.10250 0.44497 0.67768 1.00000
  Sm5 Sm 0.77485 0.10250 0.67768 1.00000
  Sm6 Sm 0.44497 0.77485 0.67768 1.00000
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