导航

HEAS Data Platform · 材料科学计算数据库

AcLa2Sm5Ho

Alexandria ALEX

Alex-ID: agm005164752 · 空间群: Cmcm (#63)

基础信息

化学式
AcLa2Sm5Ho
Alex-ID
agm005164752
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
653.20
ų
晶胞参数 a
5.5551
Å
晶胞参数 b
11.5601
Å
晶胞参数 c
10.4788
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.90
°

组成

元素组成(原子分数)
组成信息
化学式
AcLa2Sm5Ho
Ac
2.00 · 11.1%
La
4.00 · 22.2%
Sm
10.00 · 55.6%
Ho
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1551
eV/atom
形成能
0.1511
eV/atom
校正后总能量
-81.5987
eV
原始总能量
-81.5987
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
30.9615
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

La3Sm5 Sm2Ho7 Ac Sm

计算时间

2023-01-08 01:55:41.572867

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: agm005164752).

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 agm005164752
data_agm005164752
_cell_length_a     5.55506
_cell_length_b     11.56009
_cell_length_c     10.47880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.90242
_cell_volume       653.20498
_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 0.59906 0.19812 0.00794 1.00000
  Ac2 Ac 0.40094 0.80188 0.50794 1.00000
  La1 La 0.88188 0.76377 0.77205 1.00000
  La2 La 0.11858 0.23716 0.74401 1.00000
  La3 La 0.11812 0.23623 0.27205 1.00000
  La4 La 0.88142 0.76284 0.24401 1.00000
  Sm1 Sm 0.38114 0.76228 0.00812 1.00000
  Sm2 Sm 0.72169 0.44339 0.81441 1.00000
  Sm3 Sm 0.50000 0.00001 0.75802 1.00000
  Sm4 Sm 0.27883 0.55765 0.70277 1.00000
  Sm5 Sm 0.00344 0.00687 0.50820 1.00000
  Sm6 Sm 0.61886 0.23772 0.50812 1.00000
  Sm7 Sm 0.27831 0.55661 0.31441 1.00000
  Sm8 Sm 0.50000 0.99999 0.25802 1.00000
  Sm9 Sm 0.72117 0.44235 0.20277 1.00000
  Sm10 Sm 0.99656 0.99313 0.00820 1.00000
  Ho1 Ho 0.77903 0.55806 0.50845 1.00000
  Ho2 Ho 0.22097 0.44194 0.00845 1.00000
获取直接链接