Pr2B10Pd

Alexandria ALEX

Alex-ID: agm018259656 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pr2B10Pd

Alex-ID

agm018259656

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

281.22

Å³

晶胞参数 a

4.2278

晶胞参数 b

5.7786

晶胞参数 c

11.5109

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr2B10Pd

4.00 · 15.4%

20.00 · 76.9%

2.00 · 7.7%

能量与稳定性

凸包上方能量

0.0254

eV/atom

形成能

-0.4860

eV/atom

校正后总能量

-175.7058

原始总能量

-175.7058

电子结构

间接带隙

0.0000

直接带隙

0.0295

费米能级态密度

4.6507

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C10_10_spg55

分解产物

PrB6 PrB4 Pr4BPd12

计算时间

2024-10-15 19:16:03.214643

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: agm018259656).

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 agm018259656
data_agm018259656
_cell_length_a     4.22781
_cell_length_b     5.77863
_cell_length_c     11.51092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.22258
_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 0.00000 0.69423 0.86152 1.00000
  Pr2 Pr 0.00000 0.30577 0.13848 1.00000
  Pr3 Pr 0.00000 0.80577 0.36152 1.00000
  Pr4 Pr 0.00000 0.19423 0.63848 1.00000
  B1 B 0.50000 0.88377 0.54458 1.00000
  B2 B 0.50000 0.11623 0.45542 1.00000
  B3 B 0.50000 0.61623 0.04458 1.00000
  B4 B 0.50000 0.38377 0.95542 1.00000
  B5 B 0.50000 0.86190 0.69760 1.00000
  B6 B 0.50000 0.13810 0.30240 1.00000
  B7 B 0.50000 0.63810 0.19760 1.00000
  B8 B 0.50000 0.36190 0.80240 1.00000
  B9 B 0.50000 0.55719 0.69388 1.00000
  B10 B 0.50000 0.44281 0.30612 1.00000
  B11 B 0.50000 0.94281 0.19388 1.00000
  B12 B 0.50000 0.05719 0.80612 1.00000
  B13 B 0.80140 0.71963 0.61963 1.00000
  B14 B 0.19860 0.28037 0.38037 1.00000
  B15 B 0.80140 0.28037 0.38037 1.00000
  B16 B 0.19860 0.78037 0.11963 1.00000
  B17 B 0.19860 0.71963 0.61963 1.00000
  B18 B 0.80140 0.21963 0.88037 1.00000
  B19 B 0.19860 0.21963 0.88037 1.00000
  B20 B 0.80140 0.78037 0.11963 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000

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