Th2PaRu3

Alexandria ALEX

Alex-ID: agm032184305 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Th2PaRu3

Alex-ID

agm032184305

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

530.24

Å³

晶胞参数 a

6.0456

晶胞参数 b

7.5077

晶胞参数 c

12.9384

α 角

106.74

β 角

85.69

γ 角

109.42

组成

元素组成（原子分数）

组成信息

化学式

Th2PaRu3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0351

eV/atom

形成能

-0.5405

eV/atom

校正后总能量

-221.6569

原始总能量

-221.6569

电子结构

间接带隙

0.0000

直接带隙

0.0115

费米能级态密度

15.2035

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

ThPaRu2 ThRu

计算时间

2025-04-15 10:10:33

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: agm032184305).

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

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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 agm032184305
data_agm032184305
_cell_length_a     6.04558
_cell_length_b     7.50771
_cell_length_c     12.93845
_cell_angle_alpha  106.73887
_cell_angle_beta   85.68508
_cell_angle_gamma  109.41851
_cell_volume       530.24493
_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
  Th1 Th 0.70439 0.79762 0.23985 1.00000
  Th2 Th 0.27295 0.32754 0.07353 1.00000
  Th3 Th 0.72705 0.67246 0.92647 1.00000
  Th4 Th 0.29561 0.20238 0.76015 1.00000
  Th5 Th 0.28465 0.68086 0.73629 1.00000
  Th6 Th 0.72816 0.46587 0.57395 1.00000
  Th7 Th 0.27184 0.53413 0.42605 1.00000
  Th8 Th 0.71535 0.31914 0.26371 1.00000
  Pa1 Pa 0.23418 0.84335 0.10362 1.00000
  Pa2 Pa 0.76582 0.15665 0.89638 1.00000
  Pa3 Pa 0.73878 0.98719 0.59123 1.00000
  Pa4 Pa 0.26122 0.01281 0.40877 1.00000
  Ru1 Ru 0.71017 0.03784 0.07118 1.00000
  Ru2 Ru 0.80622 0.48046 0.08007 1.00000
  Ru3 Ru 0.28983 0.96216 0.92882 1.00000
  Ru4 Ru 0.19378 0.51954 0.91993 1.00000
  Ru5 Ru 0.83751 0.84028 0.74641 1.00000
  Ru6 Ru 0.81941 0.33670 0.75019 1.00000
  Ru7 Ru 0.19048 0.30442 0.57522 1.00000
  Ru8 Ru 0.21306 0.86883 0.58082 1.00000
  Ru9 Ru 0.80952 0.69558 0.42478 1.00000
  Ru10 Ru 0.78694 0.13117 0.41918 1.00000
  Ru11 Ru 0.16249 0.15972 0.25359 1.00000
  Ru12 Ru 0.18059 0.66330 0.24981 1.00000

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