导航

HEAS Data Platform · 材料科学计算数据库

La2Nd2Ho2Tm

Alexandria ALEX

Alex-ID: agm024059062 · 空间群: C2/m (#12)

基础信息

化学式
La2Nd2Ho2Tm
Alex-ID
agm024059062
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
236.70
ų
晶胞参数 a
6.2339
Å
晶胞参数 b
6.2339
Å
晶胞参数 c
8.1761
Å
α 角
82.24
°
β 角
97.76
°
γ 角
131.12
°

组成

元素组成(原子分数)
组成信息
化学式
La2Nd2Ho2Tm
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Ho
2.00 · 28.6%
Tm
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0361
eV/atom
形成能
0.0284
eV/atom
校正后总能量
-32.8297
eV
原始总能量
-32.8297
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
11.0667
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_474_spg5

分解产物

La3Nd5 NdHo2 HoTm5 LaHo2

计算时间

2025-06-22 21:05:58

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: agm024059062).

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 agm024059062
data_agm024059062
_cell_length_a     6.23385
_cell_length_b     6.23385
_cell_length_c     8.17605
_cell_angle_alpha  82.23814
_cell_angle_beta   97.76186
_cell_angle_gamma  131.12144
_cell_volume       236.70221
_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 0.28626 0.71374 0.35996 1.00000
  La2 La 0.71374 0.28626 0.64004 1.00000
  Nd1 Nd 0.85810 0.14190 0.07550 1.00000
  Nd2 Nd 0.14190 0.85810 0.92450 1.00000
  Ho1 Ho 0.42852 0.57148 0.78955 1.00000
  Ho2 Ho 0.57148 0.42852 0.21045 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
获取直接链接