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La(Y3Th)2

Alexandria ALEX

Alex-ID: agm005643022 · 空间群: C2/c (#15)

基础信息

化学式
La(Y3Th)2
Alex-ID
agm005643022
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
603.92
ų
晶胞参数 a
6.7688
Å
晶胞参数 b
9.6394
Å
晶胞参数 c
9.6394
Å
α 角
99.56
°
β 角
98.45
°
γ 角
98.45
°

组成

元素组成(原子分数)
组成信息
化学式
La(Y3Th)2
La
2.00 · 11.1%
Y
12.00 · 66.7%
Th
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1457
eV/atom
形成能
0.1324
eV/atom
校正后总能量
-114.7184
eV
原始总能量
-114.7184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0136
eV
费米能级态密度
30.0117
总磁矩
-0.0009
μB

其他信息

原型 ID

AB2C6_1484_spg15

分解产物

Y2Th LaY2

计算时间

2023-07-10 15:21:59.802273

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: agm005643022).

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 agm005643022
data_agm005643022
_cell_length_a     6.76882
_cell_length_b     9.63935
_cell_length_c     9.63935
_cell_angle_alpha  99.56212
_cell_angle_beta   98.45135
_cell_angle_gamma  98.45136
_cell_volume       603.92206
_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 0.25000 0.90327 0.09673 1.00000
  La2 La 0.75000 0.09673 0.90327 1.00000
  Y1 Y 0.52248 0.35725 0.73971 1.00000
  Y2 Y 0.97752 0.26029 0.64275 1.00000
  Y3 Y 0.47752 0.64275 0.26029 1.00000
  Y4 Y 0.02248 0.73971 0.35725 1.00000
  Y5 Y 0.69087 0.91764 0.55427 1.00000
  Y6 Y 0.80913 0.44573 0.08236 1.00000
  Y7 Y 0.30913 0.08236 0.44573 1.00000
  Y8 Y 0.19087 0.55427 0.91764 1.00000
  Y9 Y 0.31297 0.25529 0.04794 1.00000
  Y10 Y 0.18703 0.95206 0.74471 1.00000
  Y11 Y 0.68703 0.74471 0.95206 1.00000
  Y12 Y 0.81297 0.04794 0.25529 1.00000
  Th1 Th 0.13305 0.38538 0.35478 1.00000
  Th2 Th 0.36695 0.64522 0.61462 1.00000
  Th3 Th 0.86695 0.61462 0.64522 1.00000
  Th4 Th 0.63305 0.35478 0.38538 1.00000
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