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La7Er3Tm2

Alexandria ALEX

Alex-ID: agm005607623 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
La7Er3Tm2
Alex-ID
agm005607623
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
408.55
ų
晶胞参数 a
3.5648
Å
晶胞参数 b
6.4996
Å
晶胞参数 c
18.2633
Å
α 角
74.90
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La7Er3Tm2
La
7.00 · 58.3%
Er
3.00 · 25.0%
Tm
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0767
eV/atom
形成能
0.0710
eV/atom
校正后总能量
-56.2711
eV
原始总能量
-56.2711
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
16.3570
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B3C7_115_spg10

分解产物

ErTm5 La7Tm LaEr2

计算时间

2023-06-13 12:12:33.351652

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: agm005607623).

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 agm005607623
data_agm005607623
_cell_length_a     3.56480
_cell_length_b     6.49962
_cell_length_c     18.26329
_cell_angle_alpha  74.90245
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.55130
_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 0.50000 0.22828 0.50936 1.00000
  La2 La 0.50000 0.77172 0.49064 1.00000
  La3 La 0.00000 0.55546 0.16823 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  La5 La 0.00000 0.44454 0.83177 1.00000
  La6 La 0.50000 0.94691 0.82654 1.00000
  La7 La 0.50000 0.05309 0.17346 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.12039 0.33798 1.00000
  Er3 Er 0.00000 0.87961 0.66202 1.00000
  Tm1 Tm 0.50000 0.61150 0.33029 1.00000
  Tm2 Tm 0.50000 0.38850 0.66971 1.00000
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