导航

HEAS Data Platform · 材料科学计算数据库

AcPm2(SmSe2)3

Alexandria ALEX

Alex-ID: agm004639733 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
AcPm2(SmSe2)3
Alex-ID
agm004639733
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
321.36
ų
晶胞参数 a
7.3281
Å
晶胞参数 b
7.3281
Å
晶胞参数 c
7.3495
Å
α 角
99.57
°
β 角
99.57
°
γ 角
120.25
°

组成

元素组成（原子分数）
组成信息
化学式
AcPm2(SmSe2)3
Ac
1.00 · 8.3%
Pm
2.00 · 16.7%
Sm
3.00 · 25.0%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0158
eV/atom
形成能
-1.8184
eV/atom
校正后总能量
-70.5448
eV
原始总能量
-70.5448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
5.9282
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

PmSm4Se5 Pm3SmSe4 AcSe

计算时间

2022-06-29 11:14:28.244286

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: agm004639733).

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 agm004639733
data_agm004639733
_cell_length_a     7.32813
_cell_length_b     7.32813
_cell_length_c     7.34953
_cell_angle_alpha  99.57306
_cell_angle_beta   99.57306
_cell_angle_gamma  120.25474
_cell_volume       321.35711
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.33237 0.66763 0.00000 1.00000
  Pm2 Pm 0.66763 0.33237 0.00000 1.00000
  Sm1 Sm 0.16292 0.83708 0.50000 1.00000
  Sm2 Sm 0.83708 0.16292 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.91311 0.57084 0.74048 1.00000
  Se2 Se 0.74173 0.74173 0.25461 1.00000
  Se3 Se 0.08689 0.42916 0.25952 1.00000
  Se4 Se 0.57084 0.91311 0.74048 1.00000
  Se5 Se 0.25827 0.25827 0.74539 1.00000
  Se6 Se 0.42916 0.08689 0.25952 1.00000
获取直接链接