Ba4Dy2Tl2O11

Alexandria ALEX

Alex-ID: agm009201056 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Ba4Dy2Tl2O11

Alex-ID

agm009201056

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

337.29

Å³

晶胞参数 a

8.8400

晶胞参数 b

6.1618

晶胞参数 c

6.1922

α 角

89.88

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

Ba4Dy2Tl2O11

4.00 · 21.1%

2.00 · 10.5%

11.00 · 57.9%

能量与稳定性

凸包上方能量

0.0629

eV/atom

形成能

-2.5707

eV/atom

校正后总能量

-125.0140

原始总能量

-117.2888

电子结构

间接带隙

0.0000

直接带隙

0.0575

费米能级态密度

11.8553

总磁矩

1.8600

μB

其他信息

原型 ID

A2B2C4D11_14_spg123

分解产物

BaDy2O4 BaO3 BaO Ba2Tl2O5

计算时间

2024-03-17 18:46:05.706827

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: agm009201056).

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 agm009201056
data_agm009201056
_cell_length_a     8.84004
_cell_length_b     6.16179
_cell_length_c     6.19220
_cell_angle_alpha  89.87872
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.29113
_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
  Ba1 Ba 0.00000 0.47874 0.50408 1.00000
  Ba2 Ba 0.00000 0.98358 0.97534 1.00000
  Ba3 Ba 0.50000 0.49947 0.49674 1.00000
  Ba4 Ba 0.50000 0.00146 0.00792 1.00000
  Dy1 Dy 0.25087 0.49277 0.00250 1.00000
  Dy2 Dy 0.74913 0.49277 0.00250 1.00000
  Tl1 Tl 0.76253 0.99215 0.49027 1.00000
  Tl2 Tl 0.23747 0.99215 0.49027 1.00000
  O1 O 0.78510 0.73347 0.73291 1.00000
  O2 O 0.23714 0.22365 0.76047 1.00000
  O3 O 0.31046 0.24782 0.26396 1.00000
  O4 O 0.69339 0.75233 0.24923 1.00000
  O5 O 0.68954 0.24782 0.26396 1.00000
  O6 O 0.30661 0.75233 0.24923 1.00000
  O7 O 0.21490 0.73347 0.73291 1.00000
  O8 O 0.76286 0.22365 0.76047 1.00000
  O9 O 0.00000 0.03695 0.39717 1.00000
  O10 O 0.00000 0.50245 0.06518 1.00000
  O11 O 0.50000 0.51490 0.93829 1.00000

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