导航

HEAS Data Platform · 材料科学计算数据库

ErMnPb2Se5

Alexandria ALEX

Alex-ID: agm005157245 · 空间群: Cmc2_1 (#36)

基础信息

化学式
ErMnPb2Se5
Alex-ID
agm005157245
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
492.23
ų
晶胞参数 a
4.0887
Å
晶胞参数 b
9.4147
Å
晶胞参数 c
13.0999
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.54
°

组成

元素组成(原子分数)
组成信息
化学式
ErMnPb2Se5
Er
2.00 · 11.1%
Mn
2.00 · 11.1%
Pb
4.00 · 22.2%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0702
eV/atom
形成能
-0.8262
eV/atom
校正后总能量
-92.0756
eV
原始总能量
-92.0756
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0131
eV
费米能级态密度
6.2011
总磁矩
7.9995
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

MnSe MnSe2 Er2Se3 PbSe

计算时间

2023-01-16 09:17:36.107961

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: agm005157245).

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 agm005157245
data_agm005157245
_cell_length_a     4.08865
_cell_length_b     9.41474
_cell_length_c     13.09990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.54116
_cell_volume       492.23072
_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
  Er1 Er 0.80346 0.60691 0.52862 1.00000
  Er2 Er 0.19654 0.39309 0.02862 1.00000
  Mn1 Mn 0.55638 0.11277 0.92937 1.00000
  Mn2 Mn 0.44362 0.88723 0.42937 1.00000
  Pb1 Pb 0.88532 0.77065 0.82755 1.00000
  Pb2 Pb 0.13733 0.27467 0.67347 1.00000
  Pb3 Pb 0.11468 0.22935 0.32755 1.00000
  Pb4 Pb 0.86267 0.72533 0.17347 1.00000
  Se1 Se 0.34838 0.69676 0.01296 1.00000
  Se2 Se 0.68386 0.36771 0.87663 1.00000
  Se3 Se 0.49612 0.99223 0.76830 1.00000
  Se4 Se 0.29940 0.59881 0.67872 1.00000
  Se5 Se 0.96210 0.92421 0.52834 1.00000
  Se6 Se 0.65162 0.30324 0.51296 1.00000
  Se7 Se 0.31614 0.63229 0.37663 1.00000
  Se8 Se 0.50388 0.00777 0.26830 1.00000
  Se9 Se 0.70060 0.40119 0.17872 1.00000
  Se10 Se 0.03790 0.07579 0.02834 1.00000
获取直接链接