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LaEr5Tm2Sc

Alexandria ALEX

Alex-ID: agm005161900 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LaEr5Tm2Sc
Alex-ID
agm005161900
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
557.34
ų
晶胞参数 a
5.5349
Å
晶胞参数 b
10.1848
Å
晶胞参数 c
10.2735
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.77
°

组成

元素组成(原子分数)
组成信息
化学式
LaEr5Tm2Sc
La
2.00 · 11.1%
Er
10.00 · 55.6%
Tm
4.00 · 22.2%
Sc
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1951
eV/atom
形成能
0.1871
eV/atom
校正后总能量
-82.6644
eV
原始总能量
-82.6644
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
31.6810
总磁矩
-0.0009
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Er2Tm ErTm2 LaEr2 Sc

计算时间

2023-01-19 13:54:08.146319

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: agm005161900).

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 agm005161900
data_agm005161900
_cell_length_a     5.53488
_cell_length_b     10.18477
_cell_length_c     10.27349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.76683
_cell_volume       557.34190
_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 0.58581 0.17162 0.94839 1.00000
  La2 La 0.41419 0.82838 0.44839 1.00000
  Er1 Er 0.37710 0.75420 0.02158 1.00000
  Er2 Er 0.72471 0.44941 0.82388 1.00000
  Er3 Er 0.48002 0.96004 0.73694 1.00000
  Er4 Er 0.29716 0.59433 0.70780 1.00000
  Er5 Er 0.98260 0.96521 0.52244 1.00000
  Er6 Er 0.62290 0.24580 0.52158 1.00000
  Er7 Er 0.27529 0.55059 0.32388 1.00000
  Er8 Er 0.51998 0.03996 0.23694 1.00000
  Er9 Er 0.70284 0.40567 0.20780 1.00000
  Er10 Er 0.01740 0.03479 0.02244 1.00000
  Tm1 Tm 0.88917 0.77834 0.81405 1.00000
  Tm2 Tm 0.11391 0.22782 0.73438 1.00000
  Tm3 Tm 0.11083 0.22166 0.31405 1.00000
  Tm4 Tm 0.88609 0.77218 0.23438 1.00000
  Sc1 Sc 0.80397 0.60794 0.51450 1.00000
  Sc2 Sc 0.19603 0.39206 0.01450 1.00000
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