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LiTmZr

Alexandria ALEX

Alex-ID: agm005659230 · 空间群: C2/m (#12)

基础信息

化学式
LiTmZr
Alex-ID
agm005659230
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
146.78
ų
晶胞参数 a
5.0580
Å
晶胞参数 b
5.0575
Å
晶胞参数 c
8.1820
Å
α 角
106.01
°
β 角
71.95
°
γ 角
59.97
°

组成

元素组成(原子分数)
组成信息
化学式
LiTmZr
Li
2.00 · 33.3%
Tm
2.00 · 33.3%
Zr
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0989
eV/atom
形成能
0.0978
eV/atom
校正后总能量
-29.2803
eV
原始总能量
-29.2803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
4.3581
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3_spg194

分解产物

TmZr5 Li Tm

计算时间

2023-06-17 19:46:07.648664

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: agm005659230).

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 agm005659230
data_agm005659230
_cell_length_a     5.05800
_cell_length_b     5.05750
_cell_length_c     8.18198
_cell_angle_alpha  106.01404
_cell_angle_beta   71.94670
_cell_angle_gamma  59.96693
_cell_volume       146.77672
_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 0.33048 0.35745 0.79151 1.00000
  Li2 Li 0.00064 0.01866 0.79006 1.00000
  Tm1 Tm 0.93693 0.40912 0.52634 1.00000
  Tm2 Tm 0.39422 0.96699 0.05523 1.00000
  Zr1 Zr 0.83193 0.85508 0.29103 1.00000
  Zr2 Zr 0.49922 0.52103 0.29053 1.00000
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