Pr3(Ho4Th)2

Alexandria ALEX

Alex-ID: agm005649315 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pr3(Ho4Th)2

Alex-ID

agm005649315

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

853.54

Å³

晶胞参数 a

14.3695

晶胞参数 b

9.7332

晶胞参数 c

15.8177

α 角

101.14

β 角

72.94

γ 角

155.74

组成

元素组成（原子分数）

组成信息

化学式

Pr3(Ho4Th)2

6.00 · 23.1%

16.00 · 61.5%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0857

eV/atom

形成能

0.0781

eV/atom

校正后总能量

-129.6181

原始总能量

-129.6181

电子结构

间接带隙

0.0000

直接带隙

0.0145

费米能级态密度

37.4243

总磁矩

0.0001

μB

其他信息

原型 ID

A2B3C8_548_spg2

分解产物

Pr2Ho7 Ho2Th Pr

计算时间

2023-06-17 06:46:46.109095

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: agm005649315).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005649315
data_agm005649315
_cell_length_a     14.36945
_cell_length_b     9.73321
_cell_length_c     15.81772
_cell_angle_alpha  101.14486
_cell_angle_beta   72.94141
_cell_angle_gamma  155.73503
_cell_volume       853.53676
_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
  Pr1 Pr 0.49552 0.54361 0.14328 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00141 0.55256 0.64493 1.00000
  Pr4 Pr 0.99859 0.44744 0.35507 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Pr6 Pr 0.50448 0.45639 0.85672 1.00000
  Ho1 Ho 0.54108 0.91114 0.04895 1.00000
  Ho2 Ho 0.48804 0.61372 0.38675 1.00000
  Ho3 Ho 0.03896 0.96253 0.77154 1.00000
  Ho4 Ho 0.99229 0.62031 0.88438 1.00000
  Ho5 Ho 0.52656 0.94653 0.27194 1.00000
  Ho6 Ho 0.48480 0.26844 0.39046 1.00000
  Ho7 Ho 0.02971 0.83419 0.32745 1.00000
  Ho8 Ho 0.98559 0.27247 0.89066 1.00000
  Ho9 Ho 0.01441 0.72753 0.10934 1.00000
  Ho10 Ho 0.97029 0.16581 0.67255 1.00000
  Ho11 Ho 0.96104 0.03747 0.22846 1.00000
  Ho12 Ho 0.47344 0.05347 0.72806 1.00000
  Ho13 Ho 0.00771 0.37969 0.11562 1.00000
  Ho14 Ho 0.51520 0.73156 0.60954 1.00000
  Ho15 Ho 0.51196 0.38628 0.61325 1.00000
  Ho16 Ho 0.45892 0.08886 0.95105 1.00000
  Th1 Th 0.46355 0.15838 0.17460 1.00000
  Th2 Th 0.03123 0.89850 0.55171 1.00000
  Th3 Th 0.96877 0.10150 0.44829 1.00000
  Th4 Th 0.53645 0.84162 0.82540 1.00000

获取直接链接