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Cs2PmDyTe4

Alexandria ALEX

Alex-ID: agm034891291 · 空间群: P2/m (#10)

基础信息

化学式
Cs2PmDyTe4
Alex-ID
agm034891291
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
327.81
ų
晶胞参数 a
7.9717
Å
晶胞参数 b
4.6032
Å
晶胞参数 c
9.3228
Å
α 角
90.00
°
β 角
106.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2PmDyTe4
Cs
2.00 · 25.0%
Pm
1.00 · 12.5%
Dy
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0020
eV/atom
形成能
-1.3967
eV/atom
校正后总能量
-34.8073
eV
原始总能量
-34.8073
eV

电子结构

间接带隙
1.2717
eV
直接带隙
1.2717
eV
费米能级态密度
-0.0005
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_47_spg10

分解产物

CsDyTe2 CsPmTe2

计算时间

2025-01-01 10:05:17

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: agm034891291).

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 agm034891291
data_agm034891291
_cell_length_a     7.97168
_cell_length_b     4.60324
_cell_length_c     9.32279
_cell_angle_alpha  90.00000
_cell_angle_beta   106.62128
_cell_angle_gamma  90.00000
_cell_volume       327.81067
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.77494 0.50000 0.80956 1.00000
  Te2 Te 0.22506 0.50000 0.19044 1.00000
  Te3 Te 0.73654 0.00000 0.19271 1.00000
  Te4 Te 0.26346 0.00000 0.80729 1.00000
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