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La6TbNd

Alexandria ALEX

Alex-ID: agm017170853 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La6TbNd
Alex-ID
agm017170853
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
576.29
ų
晶胞参数 a
7.4048
Å
晶胞参数 b
7.4048
Å
晶胞参数 c
12.8640
Å
α 角
73.23
°
β 角
106.77
°
γ 角
119.94
°

组成

元素组成（原子分数）
组成信息
化学式
La6TbNd
La
12.00 · 75.0%
Tb
2.00 · 12.5%
Nd
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0185
eV/atom
形成能
0.0132
eV/atom
校正后总能量
-77.7267
eV
原始总能量
-77.7267
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
28.3750
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_1350_spg12

分解产物

LaTb La5Nd

计算时间

2025-02-07 08:25:51

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: agm017170853).

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 agm017170853
data_agm017170853
_cell_length_a     7.40481
_cell_length_b     7.40481
_cell_length_c     12.86402
_cell_angle_alpha  73.22973
_cell_angle_beta   106.77027
_cell_angle_gamma  119.93770
_cell_volume       576.28949
_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
  La1 La 0.25141 0.25131 0.25069 1.00000
  La2 La 0.74869 0.74859 0.25069 1.00000
  La3 La 0.25131 0.25141 0.74931 1.00000
  La4 La 0.74859 0.74869 0.74931 1.00000
  La5 La 0.74974 0.25026 0.24994 1.00000
  La6 La 0.74847 0.25153 0.74735 1.00000
  La7 La 0.25153 0.74847 0.25265 1.00000
  La8 La 0.25026 0.74974 0.75006 1.00000
  La9 La 0.00000 0.00000 0.50000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  La11 La 0.50000 0.00000 0.00000 1.00000
  La12 La 0.00000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
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