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LaDyY5Tm2

Alexandria ALEX

Alex-ID: agm005146345 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LaDyY5Tm2
Alex-ID
agm005146345
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
591.32
ų
晶胞参数 a
5.6321
Å
晶胞参数 b
10.4128
Å
晶胞参数 c
10.4730
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.69
°

组成

元素组成(原子分数)
组成信息
化学式
LaDyY5Tm2
La
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Tm
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1776
eV/atom
形成能
0.1685
eV/atom
校正后总能量
-98.5454
eV
原始总能量
-98.5454
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
32.8189
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Dy5Tm Y5Tm DyTm5 LaY2

计算时间

2023-01-19 17:43:26.192975

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: agm005146345).

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 agm005146345
data_agm005146345
_cell_length_a     5.63214
_cell_length_b     10.41281
_cell_length_c     10.47300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.69063
_cell_volume       591.31646
_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 0.58415 0.16830 0.94331 1.00000
  La2 La 0.41585 0.83170 0.44331 1.00000
  Dy1 Dy 0.80404 0.60807 0.51502 1.00000
  Dy2 Dy 0.19596 0.39193 0.01502 1.00000
  Y1 Y 0.38298 0.76597 0.02426 1.00000
  Y2 Y 0.72302 0.44605 0.82251 1.00000
  Y3 Y 0.47786 0.95573 0.73515 1.00000
  Y4 Y 0.29753 0.59505 0.70892 1.00000
  Y5 Y 0.98400 0.96799 0.52300 1.00000
  Y6 Y 0.61702 0.23403 0.52426 1.00000
  Y7 Y 0.27698 0.55395 0.32251 1.00000
  Y8 Y 0.52214 0.04427 0.23515 1.00000
  Y9 Y 0.70247 0.40495 0.20892 1.00000
  Y10 Y 0.01600 0.03201 0.02300 1.00000
  Tm1 Tm 0.88787 0.77575 0.81787 1.00000
  Tm2 Tm 0.11235 0.22470 0.73394 1.00000
  Tm3 Tm 0.11213 0.22425 0.31787 1.00000
  Tm4 Tm 0.88765 0.77530 0.23394 1.00000
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