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Ba(Y2Tl)4

Alexandria ALEX

Alex-ID: agm097298317 · 空间群: Imm2 (#44)

基础信息

化学式
Ba(Y2Tl)4
Alex-ID
agm097298317
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
427.74
ų
晶胞参数 a
4.7740
Å
晶胞参数 b
10.3031
Å
晶胞参数 c
10.4968
Å
α 角
59.34
°
β 角
90.00
°
γ 角
103.40
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(Y2Tl)4
Ba
1.00 · 7.7%
Y
8.00 · 61.5%
Tl
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1189
eV/atom
形成能
-0.1711
eV/atom
校正后总能量
-65.3172
eV
原始总能量
-65.3172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
14.9275
总磁矩
-0.0002
μB

其他信息

原型 ID

AB4C8_1212_spg8

分解产物

Y5Tl3 Ba Y

计算时间

2025-06-19 20:49:46

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: agm097298317).

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 agm097298317
data_agm097298317
_cell_length_a     4.77403
_cell_length_b     10.30315
_cell_length_c     10.49679
_cell_angle_alpha  59.34232
_cell_angle_beta   90.00318
_cell_angle_gamma  103.39617
_cell_volume       427.73822
_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 0.62114 0.08904 0.99368 1.00000
  Y1 Y 0.23736 0.32053 0.21379 1.00000
  Y2 Y 0.86874 0.58329 0.24706 1.00000
  Y3 Y 0.96186 0.77005 0.65306 1.00000
  Y4 Y 0.61223 0.07056 0.50309 1.00000
  Y5 Y 0.44404 0.73413 0.41286 1.00000
  Y6 Y 0.23691 0.32034 0.54321 1.00000
  Y7 Y 0.30156 0.44968 0.81392 1.00000
  Y8 Y 0.44423 0.73417 0.92975 1.00000
  Tl1 Tl 0.06588 0.97759 0.80086 1.00000
  Tl2 Tl 0.82025 0.48647 0.99794 1.00000
  Tl3 Tl 0.81973 0.48594 0.59327 1.00000
  Tl4 Tl 0.06606 0.97821 0.29752 1.00000
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