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LiTb2DyTe5

Alexandria ALEX

Alex-ID: agm005160494 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiTb2DyTe5
Alex-ID
agm005160494
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
527.14
ų
晶胞参数 a
4.3305
Å
晶胞参数 b
9.4846
Å
晶胞参数 c
13.1822
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.20
°

组成

元素组成(原子分数)
组成信息
化学式
LiTb2DyTe5
Li
2.00 · 11.1%
Tb
4.00 · 22.2%
Dy
2.00 · 11.1%
Te
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1210
eV/atom
形成能
-1.2453
eV/atom
校正后总能量
-85.3963
eV
原始总能量
-85.3963
eV

电子结构

间接带隙
0.5380
eV
直接带隙
0.5380
eV
费米能级态密度
-0.2588
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

LiDyTe2 Tb2Te3

计算时间

2023-01-16 03:57:34.304494

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: agm005160494).

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 agm005160494
data_agm005160494
_cell_length_a     4.33051
_cell_length_b     9.48462
_cell_length_c     13.18216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.19651
_cell_volume       527.13665
_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
  Li1 Li 0.55671 0.11343 0.96352 1.00000
  Li2 Li 0.44329 0.88657 0.46352 1.00000
  Tb1 Tb 0.87303 0.74606 0.79888 1.00000
  Tb2 Tb 0.10567 0.21135 0.68448 1.00000
  Tb3 Tb 0.12697 0.25394 0.29888 1.00000
  Tb4 Tb 0.89433 0.78865 0.18448 1.00000
  Dy1 Dy 0.80286 0.60573 0.50845 1.00000
  Dy2 Dy 0.19714 0.39427 0.00845 1.00000
  Te1 Te 0.36289 0.72578 0.99851 1.00000
  Te2 Te 0.68792 0.37584 0.84272 1.00000
  Te3 Te 0.49760 0.99521 0.78284 1.00000
  Te4 Te 0.28231 0.56461 0.66968 1.00000
  Te5 Te 0.95406 0.90813 0.57488 1.00000
  Te6 Te 0.63711 0.27422 0.49851 1.00000
  Te7 Te 0.31208 0.62416 0.34272 1.00000
  Te8 Te 0.50240 0.00479 0.28284 1.00000
  Te9 Te 0.71769 0.43539 0.16968 1.00000
  Te10 Te 0.04594 0.09187 0.07488 1.00000
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