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Ac2Sm3Dy4

Alexandria ALEX

Alex-ID: agm005641609 · 空间群: C2/m (#12)

基础信息

化学式
Ac2Sm3Dy4
Alex-ID
agm005641609
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
315.06
ų
晶胞参数 a
10.4978
Å
晶胞参数 b
10.4978
Å
晶胞参数 c
9.7955
Å
α 角
57.49
°
β 角
57.49
°
γ 角
20.39
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Sm3Dy4
Ac
2.00 · 22.2%
Sm
3.00 · 33.3%
Dy
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0286
eV/atom
形成能
0.0260
eV/atom
校正后总能量
-40.5680
eV
原始总能量
-40.5680
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.5342
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_775_spg12

分解产物

Sm3Dy5 Ac Sm

计算时间

2023-07-03 12:51:26.981451

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: agm005641609).

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 agm005641609
data_agm005641609
_cell_length_a     10.49782
_cell_length_b     10.49782
_cell_length_c     9.79552
_cell_angle_alpha  57.48818
_cell_angle_beta   57.48818
_cell_angle_gamma  20.38889
_cell_volume       315.05954
_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 0.66335 0.66335 0.67340 1.00000
  Ac2 Ac 0.33665 0.33665 0.32660 1.00000
  Sm1 Sm 0.85309 0.85309 0.63384 1.00000
  Sm2 Sm 0.14691 0.14691 0.36616 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.81453 0.81453 0.02970 1.00000
  Dy2 Dy 0.18547 0.18547 0.97030 1.00000
  Dy3 Dy 0.47877 0.47877 0.70480 1.00000
  Dy4 Dy 0.52123 0.52123 0.29520 1.00000
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