导航

HEAS Data Platform · 材料科学计算数据库

La2Tb4Nd7

Alexandria ALEX

Alex-ID: agm005640071 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
La2Tb4Nd7
Alex-ID
agm005640071
元素数
3
位点数
13
空间群
P-31m (#162)
晶系
trigonal
体积
452.75
ų
晶胞参数 a
6.2617
Å
晶胞参数 b
6.2617
Å
晶胞参数 c
13.3335
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2Tb4Nd7
La
2.00 · 15.4%
Tb
4.00 · 30.8%
Nd
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.1706
eV/atom
形成能
0.1656
eV/atom
校正后总能量
-59.6378
eV
原始总能量
-59.6378
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
16.7567
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C7_84_spg162

分解产物

La3Nd5 Tb5Nd3 Nd

计算时间

2023-06-15 08:32:32.757191

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: agm005640071).

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 agm005640071
data_agm005640071
_cell_length_a     6.26166
_cell_length_b     6.26166
_cell_length_c     13.33355
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00001
_cell_angle_gamma  119.99999
_cell_volume       452.74697
_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 0.66667 0.33333 0.00000 1.00000
  La2 La 0.33333 0.66667 0.00000 1.00000
  Tb1 Tb 1.00000 1.00000 0.60688 1.00000
  Tb2 Tb 0.00000 0.00000 0.39312 1.00000
  Tb3 Tb 0.66667 0.33333 0.50000 1.00000
  Tb4 Tb 0.33333 0.66667 0.50000 1.00000
  Nd1 Nd 1.00000 0.63031 0.77581 1.00000
  Nd2 Nd 0.00000 0.36969 0.22419 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.63031 1.00000 0.77581 1.00000
  Nd5 Nd 0.36969 0.00000 0.22419 1.00000
  Nd6 Nd 0.63031 0.63031 0.22419 1.00000
  Nd7 Nd 0.36969 0.36969 0.77581 1.00000
获取直接链接