Ac2Ce3Te8

Alexandria ALEX

Alex-ID: agm005641801 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ac2Ce3Te8

Alex-ID

agm005641801

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

477.18

Å³

晶胞参数 a

5.4810

晶胞参数 b

10.9883

晶胞参数 c

9.6408

α 角

124.73

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac2Ce3Te8

2.00 · 15.4%

3.00 · 23.1%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.1035

eV/atom

形成能

-1.3379

eV/atom

校正后总能量

-68.5449

原始总能量

-68.5449

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

13.3758

总磁矩

2.0066

μB

其他信息

原型 ID

A2B3C8_146_spg65

分解产物

Ce2Te3 Ac2CeTe5

计算时间

2023-06-16 14:49:20.372995

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: agm005641801).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005641801
data_agm005641801
_cell_length_a     5.48096
_cell_length_b     10.98831
_cell_length_c     9.64079
_cell_angle_alpha  124.73235
_cell_angle_beta   89.99945
_cell_angle_gamma  90.00001
_cell_volume       477.17567
_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 0.49999 0.26442 0.52873 1.00000
  Ac2 Ac 0.50001 0.73558 0.47127 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 1.00000 0.26947 0.99988 1.00000
  Ce3 Ce 0.00000 0.73053 0.00012 1.00000
  Te1 Te 0.00001 0.62141 0.24297 1.00000
  Te2 Te 0.99999 0.37859 0.75703 1.00000
  Te3 Te 1.00000 0.11271 0.22543 1.00000
  Te4 Te 0.00000 0.88729 0.77457 1.00000
  Te5 Te 0.50000 0.64428 0.76204 1.00000
  Te6 Te 0.50000 0.11764 0.76185 1.00000
  Te7 Te 0.50000 0.88236 0.23815 1.00000
  Te8 Te 0.50000 0.35572 0.23796 1.00000

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