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La6Er5Tm

Alexandria ALEX

Alex-ID: agm006117946 · 空间群: C2/m (#12)

基础信息

化学式
La6Er5Tm
Alex-ID
agm006117946
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
403.90
ų
晶胞参数 a
6.1391
Å
晶胞参数 b
7.4168
Å
晶胞参数 c
9.6340
Å
α 角
67.32
°
β 角
86.55
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
La6Er5Tm
Er
5.00 · 41.7%
Tm
1.00 · 8.3%
La
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0321
eV/atom
形成能
0.0254
eV/atom
校正后总能量
-56.5452
eV
原始总能量
-56.5452
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
17.6720
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_84_spg12

分解产物

ErTm5 La7Tm LaEr2

计算时间

2023-08-29 23:15:36.432526

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: agm006117946).

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 agm006117946
data_agm006117946
_cell_length_a     6.13914
_cell_length_b     7.41683
_cell_length_c     9.63400
_cell_angle_alpha  67.32353
_cell_angle_beta   86.54719
_cell_angle_gamma  89.97566
_cell_volume       403.89583
_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
  Er1 Er 0.66647 0.16666 0.66665 1.00000
  Er2 Er 0.33374 0.33333 0.33342 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66626 0.66667 0.66658 1.00000
  Er5 Er 0.33353 0.83334 0.33335 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  La1 La 0.83386 0.58364 0.33301 1.00000
  La2 La 0.83387 0.08341 0.33303 1.00000
  La3 La 0.50001 0.75025 0.99999 1.00000
  La4 La 0.49999 0.24975 0.00001 1.00000
  La5 La 0.16613 0.91659 0.66697 1.00000
  La6 La 0.16614 0.41636 0.66699 1.00000
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