DyHo(TlTe2)2

Alexandria ALEX

Alex-ID: agm034214773 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

DyHo(TlTe2)2

Alex-ID

agm034214773

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

279.94

Å³

晶胞参数 a

7.6892

晶胞参数 b

4.4434

晶胞参数 c

8.5849

α 角

90.00

β 角

107.37

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

DyHo(TlTe2)2

1.00 · 12.5%

2.00 · 25.0%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0002

eV/atom

形成能

-1.0495

eV/atom

校正后总能量

-34.8774

原始总能量

-34.8774

电子结构

间接带隙

0.6376

直接带隙

0.6782

费米能级态密度

-0.0433

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_47_spg10

分解产物

DyHo2(TlTe2)3 Dy2Ho(TlTe2)3

计算时间

2024-12-09 20:26:31

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: agm034214773).

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

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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 agm034214773
data_agm034214773
_cell_length_a     7.68925
_cell_length_b     4.44338
_cell_length_c     8.58493
_cell_angle_alpha  90.00000
_cell_angle_beta   107.36716
_cell_angle_gamma  90.00000
_cell_volume       279.94283
_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
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.26357 0.50000 0.28757 1.00000
  Te2 Te 0.73643 0.50000 0.71243 1.00000
  Te3 Te 0.23834 0.00000 0.71291 1.00000
  Te4 Te 0.76166 0.00000 0.28709 1.00000

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