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Li2Nd(TlCd)2

Alexandria ALEX

Alex-ID: agm004548635 · 空间群: C2/m (#12)

基础信息

化学式
Li2Nd(TlCd)2
Alex-ID
agm004548635
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
164.34
ų
晶胞参数 a
4.8126
Å
晶胞参数 b
5.0275
Å
晶胞参数 c
8.0044
Å
α 角
103.04
°
β 角
90.00
°
γ 角
118.60
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Nd(TlCd)2
Li
2.00 · 28.6%
Nd
1.00 · 14.3%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0434
eV/atom
形成能
-0.2521
eV/atom
校正后总能量
-16.9441
eV
原始总能量
-16.9441
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.4515
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_76_spg12

分解产物

Nd3(TlCd2)2 Nd3Tl5 NdTl3 Li4TlCd3

计算时间

2022-06-22 05:38:07.558862

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: agm004548635).

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 agm004548635
data_agm004548635
_cell_length_a     4.81263
_cell_length_b     5.02751
_cell_length_c     8.00440
_cell_angle_alpha  103.03554
_cell_angle_beta   90.00000
_cell_angle_gamma  118.59588
_cell_volume       164.33972
_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 0.13260 0.26520 0.43357 1.00000
  Li2 Li 0.86740 0.73480 0.56643 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.71742 0.43484 0.19536 1.00000
  Tl2 Tl 0.28258 0.56516 0.80464 1.00000
  Cd1 Cd 0.58133 0.16266 0.69128 1.00000
  Cd2 Cd 0.41867 0.83734 0.30872 1.00000
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