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Pm3(Y4Th)2

Alexandria ALEX

Alex-ID: agm003354530 · 空间群: Cmmm (#65)

基础信息

化学式
Pm3(Y4Th)2
Alex-ID
agm003354530
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
444.89
ų
晶胞参数 a
5.7794
Å
晶胞参数 b
7.4376
Å
晶胞参数 c
10.9932
Å
α 角
109.70
°
β 角
90.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3(Y4Th)2
Pm
3.00 · 23.1%
Y
8.00 · 61.5%
Th
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.2888
eV/atom
形成能
0.2779
eV/atom
校正后总能量
-77.1880
eV
原始总能量
-77.1880
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
24.3454
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_150_spg65

分解产物

Y2Th Y2Th3 PmY2

计算时间

2022-02-03 15:34:07.426576

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: agm003354530).

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 agm003354530
data_agm003354530
_cell_length_a     5.77941
_cell_length_b     7.43757
_cell_length_c     10.99317
_cell_angle_alpha  109.69625
_cell_angle_beta   90.01130
_cell_angle_gamma  89.99957
_cell_volume       444.89214
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 1.00000 0.28090 0.99982 1.00000
  Pm3 Pm 0.00000 0.71910 0.00018 1.00000
  Y1 Y 0.00011 0.67142 0.34354 1.00000
  Y2 Y 0.99989 0.32858 0.65646 1.00000
  Y3 Y 0.99981 0.14000 0.28067 1.00000
  Y4 Y 0.00019 0.86000 0.71933 1.00000
  Y5 Y 0.50010 0.60617 0.77989 1.00000
  Y6 Y 0.50010 0.17377 0.77976 1.00000
  Y7 Y 0.49990 0.82623 0.22024 1.00000
  Y8 Y 0.49990 0.39383 0.22011 1.00000
  Th1 Th 0.49974 0.24466 0.48967 1.00000
  Th2 Th 0.50026 0.75534 0.51033 1.00000
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