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CePr3TlOs

Alexandria ALEX

Alex-ID: agm020280720 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
CePr3TlOs
Alex-ID
agm020280720
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
355.75
ų
晶胞参数 a
9.1633
Å
晶胞参数 b
9.1633
Å
晶胞参数 c
9.1633
Å
α 角
140.92
°
β 角
132.03
°
γ 角
63.53
°

组成

元素组成（原子分数）
组成信息
化学式
CePr3TlOs
Ce
2.00 · 16.7%
Pr
6.00 · 50.0%
Tl
2.00 · 16.7%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2291
eV/atom
校正后总能量
-70.5126
eV
原始总能量
-70.5126
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
14.4039
总磁矩
0.5823
μB

其他信息

原型 ID

ABCD3_309_spg2

分解产物

CePr3TlOs

计算时间

2024-10-03 13:47:19.100287

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: agm020280720).

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 agm020280720
data_agm020280720
_cell_length_a     9.16328
_cell_length_b     9.16328
_cell_length_c     9.16328
_cell_angle_alpha  140.92355
_cell_angle_beta   132.02671
_cell_angle_gamma  63.52658
_cell_volume       355.75276
_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
  Ce1 Ce 0.19287 0.50000 0.69287 1.00000
  Ce2 Ce 0.80713 0.50000 0.30713 1.00000
  Pr1 Pr 0.68016 0.68016 0.00000 1.00000
  Pr2 Pr 0.13643 0.88276 0.25366 1.00000
  Pr3 Pr 0.62910 0.88276 0.74634 1.00000
  Pr4 Pr 0.37090 0.11724 0.25366 1.00000
  Pr5 Pr 0.86357 0.11724 0.74634 1.00000
  Pr6 Pr 0.31984 0.31984 0.00000 1.00000
  Tl1 Tl 0.19681 0.69681 0.50000 1.00000
  Tl2 Tl 0.80319 0.30319 0.50000 1.00000
  Os1 Os 0.50000 0.25812 0.75812 1.00000
  Os2 Os 0.50000 0.74188 0.24188 1.00000
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