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Ca3Y5Th3

Alexandria ALEX

Alex-ID: agm008397459 · 空间群: P1 (#1)

基础信息

化学式
Ca3Y5Th3
Alex-ID
agm008397459
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
373.76
ų
晶胞参数 a
6.3110
Å
晶胞参数 b
8.1725
Å
晶胞参数 c
8.1381
Å
α 角
107.68
°
β 角
105.39
°
γ 角
98.34
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Y5Th3
Ca
3.00 · 27.3%
Y
5.00 · 45.5%
Th
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1502
eV/atom
形成能
0.1407
eV/atom
校正后总能量
-59.0414
eV
原始总能量
-59.0414
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.3840
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_96_spg1

分解产物

Y2Th Y2Th3 Ca

计算时间

2024-06-28 23:32:58.532313

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: agm008397459).

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 agm008397459
data_agm008397459
_cell_length_a     6.31101
_cell_length_b     8.17252
_cell_length_c     8.13806
_cell_angle_alpha  107.67543
_cell_angle_beta   105.39095
_cell_angle_gamma  98.34243
_cell_volume       373.76208
_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
  Ca1 Ca 0.90967 0.63824 0.08491 1.00000
  Ca2 Ca 0.26390 0.91136 0.54486 1.00000
  Ca3 Ca 0.00451 0.44786 0.45954 1.00000
  Y1 Y 0.55591 0.35883 0.63868 1.00000
  Y2 Y 0.46469 0.54708 0.27199 1.00000
  Y3 Y 0.36993 0.73234 0.91363 1.00000
  Y4 Y 0.18855 0.09247 0.17294 1.00000
  Y5 Y 0.63531 0.17301 0.99617 1.00000
  Th1 Th 0.08746 0.26494 0.82143 1.00000
  Th2 Th 0.80845 0.83399 0.72238 1.00000
  Th3 Th 0.71162 0.99989 0.37347 1.00000
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