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Ac2CeTe3

Alexandria ALEX

Alex-ID: agm033694059 · 空间群: C2/m (#12)

基础信息

化学式
Ac2CeTe3
Alex-ID
agm033694059
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
429.23
ų
晶胞参数 a
4.6239
Å
晶胞参数 b
9.3972
Å
晶胞参数 c
10.4330
Å
α 角
103.57
°
β 角
102.71
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2CeTe3
Ac
4.00 · 33.3%
Ce
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
-1.4417
eV/atom
校正后总能量
-64.4523
eV
原始总能量
-64.4523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
18.7681
总磁矩
2.6399
μB

其他信息

原型 ID

AB2C3_367_spg8

分解产物

AcCe3Te4 AcTe

计算时间

2025-02-03 08:38:55

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: agm033694059).

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 agm033694059
data_agm033694059
_cell_length_a     4.62391
_cell_length_b     9.39724
_cell_length_c     10.43296
_cell_angle_alpha  103.57339
_cell_angle_beta   102.71015
_cell_angle_gamma  90.00488
_cell_volume       429.23277
_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 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.83627 0.16787 0.67233 1.00000
  Ac3 Ac 0.16373 0.83213 0.32767 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.83081 0.66178 0.66147 1.00000
  Ce2 Ce 0.16919 0.33822 0.33853 1.00000
  Te1 Te 0.33176 0.90482 0.66358 1.00000
  Te2 Te 0.66871 0.57671 0.33782 1.00000
  Te3 Te 0.66824 0.09518 0.33642 1.00000
  Te4 Te 0.00589 0.25286 0.01186 1.00000
  Te5 Te 0.99411 0.74714 0.98814 1.00000
  Te6 Te 0.33129 0.42329 0.66218 1.00000
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