Ac2TlO

Alexandria ALEX

Alex-ID: agm005688057 · 空间群: Cccm (#66)

Alexandria Database API

基础信息

化学式

Ac2TlO

Alex-ID

agm005688057

元素数

位点数

空间群

Cccm (#66)

晶系

orthorhombic

体积

252.88

Å³

晶胞参数 a

5.9467

晶胞参数 b

5.9905

晶胞参数 c

7.6900

α 角

90.01

β 角

112.62

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac2TlO

4.00 · 50.0%

2.00 · 25.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7671

eV/atom

校正后总能量

-45.2193

原始总能量

-43.8147

电子结构

间接带隙

0.0000

直接带隙

0.0472

费米能级态密度

5.2655

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_1157_spg66

分解产物

Ac2TlO

计算时间

2023-07-14 17:20:33.698987

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: agm005688057).

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 agm005688057
data_agm005688057
_cell_length_a     5.94673
_cell_length_b     5.99050
_cell_length_c     7.68999
_cell_angle_alpha  90.00915
_cell_angle_beta   112.61625
_cell_angle_gamma  89.99934
_cell_volume       252.88090
_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 0.23605 0.12137 0.65232 1.00000
  Ac2 Ac 0.03818 0.62111 0.25539 1.00000
  Ac3 Ac 0.68781 0.62137 0.65177 1.00000
  Ac4 Ac 0.49000 0.12111 0.25492 1.00000
  Tl1 Tl 0.86303 0.12131 0.95354 1.00000
  Tl2 Tl 0.36309 0.62131 0.95367 1.00000
  O1 O 0.36283 0.87124 0.45358 1.00000
  O2 O 0.36309 0.37116 0.45359 1.00000

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