Ac2CrTeO8

Alexandria ALEX

Alex-ID: agm004901034 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ac2CrTeO8

Alex-ID

agm004901034

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

184.31

Å³

晶胞参数 a

6.2850

晶胞参数 b

5.4195

晶胞参数 c

6.0513

α 角

103.20

β 角

77.29

γ 角

111.72

组成

元素组成（原子分数）

组成信息

化学式

Ac2CrTeO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1018

eV/atom

形成能

-2.6693

eV/atom

校正后总能量

-92.6787

原始总能量

-85.0473

电子结构

间接带隙

0.9663

直接带隙

1.0008

费米能级态密度

-0.0088

总磁矩

1.9982

μB

其他信息

原型 ID

ABC2D8_486_spg2

分解产物

AcCrO4 AcCrTeO6 Ac2TeO6

计算时间

2023-01-06 07:25:42.066712

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: agm004901034).

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 agm004901034
data_agm004901034
_cell_length_a     6.28504
_cell_length_b     5.41949
_cell_length_c     6.05127
_cell_angle_alpha  103.20498
_cell_angle_beta   77.29392
_cell_angle_gamma  111.72326
_cell_volume       184.31487
_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 0.65124 0.37136 0.68145 1.00000
  Ac2 Ac 0.34876 0.62864 0.31855 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.06481 0.79499 0.19133 1.00000
  O2 O 0.68515 0.75726 0.01780 1.00000
  O3 O 0.93714 0.22176 0.30777 1.00000
  O4 O 0.93519 0.20501 0.80867 1.00000
  O5 O 0.31485 0.24274 0.98220 1.00000
  O6 O 0.06286 0.77824 0.69223 1.00000
  O7 O 0.68247 0.78931 0.52840 1.00000
  O8 O 0.31753 0.21069 0.47160 1.00000

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