La5(Er3Sc)2

Alexandria ALEX

Alex-ID: agm005656896 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

La5(Er3Sc)2

Alex-ID

agm005656896

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

862.58

Å³

晶胞参数 a

3.6431

晶胞参数 b

13.7717

晶胞参数 c

17.1929

α 角

90.00

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

La5(Er3Sc)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.1941

eV/atom

形成能

0.1879

eV/atom

校正后总能量

-124.4681

原始总能量

-124.4681

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

40.6054

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_119_spg55

分解产物

La7Er LaEr2 Sc

计算时间

2023-06-21 02:39:38.045314

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: agm005656896).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005656896
data_agm005656896
_cell_length_a     3.64306
_cell_length_b     13.77166
_cell_length_c     17.19291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       862.58438
_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 0.38673 0.45344 1.00000
  La2 La 0.50000 0.61327 0.54656 1.00000
  La3 La 0.50000 0.88673 0.04656 1.00000
  La4 La 0.50000 0.11327 0.95344 1.00000
  La5 La 0.50000 0.57525 0.20916 1.00000
  La6 La 0.50000 0.42475 0.79084 1.00000
  La7 La 0.50000 0.07525 0.29084 1.00000
  La8 La 0.50000 0.92475 0.70916 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.19239 0.44015 1.00000
  Er2 Er 0.00000 0.80761 0.55985 1.00000
  Er3 Er 0.00000 0.69239 0.05985 1.00000
  Er4 Er 0.00000 0.30761 0.94015 1.00000
  Er5 Er 0.50000 0.28598 0.11945 1.00000
  Er6 Er 0.50000 0.71402 0.88055 1.00000
  Er7 Er 0.50000 0.78598 0.38055 1.00000
  Er8 Er 0.50000 0.21402 0.61945 1.00000
  Er9 Er 0.00000 0.42683 0.62606 1.00000
  Er10 Er 0.00000 0.57317 0.37394 1.00000
  Er11 Er 0.00000 0.92683 0.87394 1.00000
  Er12 Er 0.00000 0.07317 0.12606 1.00000
  Sc1 Sc 0.00000 0.34366 0.28300 1.00000
  Sc2 Sc 0.00000 0.65634 0.71700 1.00000
  Sc3 Sc 0.00000 0.84366 0.21700 1.00000
  Sc4 Sc 0.00000 0.15634 0.78300 1.00000

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