Pr2B4O9

Alexandria ALEX

Alex-ID: agm011476987 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pr2B4O9

Alex-ID

agm011476987

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

308.84

Å³

晶胞参数 a

6.3556

晶胞参数 b

6.6953

晶胞参数 c

7.6993

α 角

101.68

β 角

96.64

γ 角

102.51

组成

元素组成（原子分数）

组成信息

化学式

Pr2B4O9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0009

eV/atom

形成能

-3.2570

eV/atom

校正后总能量

-259.5134

原始总能量

-246.8722

电子结构

间接带隙

5.2474

直接带隙

5.2783

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_12_spg2

分解产物

Pr(BO2)3 PrBO3

计算时间

2025-02-06 21:42:58

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: agm011476987).

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 agm011476987
data_agm011476987
_cell_length_a     6.35564
_cell_length_b     6.69528
_cell_length_c     7.69931
_cell_angle_alpha  101.68090
_cell_angle_beta   96.63707
_cell_angle_gamma  102.50629
_cell_volume       308.84388
_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 0.45543 0.90708 0.71757 1.00000
  Pr2 Pr 0.54457 0.09292 0.28243 1.00000
  Pr3 Pr 0.11470 0.32294 0.64424 1.00000
  Pr4 Pr 0.88530 0.67706 0.35576 1.00000
  B1 B 0.99318 0.15451 0.18546 1.00000
  B2 B 0.00682 0.84549 0.81454 1.00000
  B3 B 0.37274 0.64322 0.34444 1.00000
  B4 B 0.62726 0.35678 0.65556 1.00000
  B5 B 0.27601 0.66594 0.01937 1.00000
  B6 B 0.72399 0.33406 0.98063 1.00000
  B7 B 0.33772 0.32881 0.07697 1.00000
  B8 B 0.66228 0.67119 0.92303 1.00000
  O1 O 0.57096 0.81088 0.43618 1.00000
  O2 O 0.75719 0.26525 0.79433 1.00000
  O3 O 0.77686 0.40490 0.52907 1.00000
  O4 O 0.22314 0.59510 0.47093 1.00000
  O5 O 0.24281 0.73475 0.20567 1.00000
  O6 O 0.85401 0.27759 0.13453 1.00000
  O7 O 0.54566 0.53363 0.74942 1.00000
  O8 O 0.45434 0.46637 0.25058 1.00000
  O9 O 0.76871 0.56212 0.03497 1.00000
  O10 O 0.23129 0.43788 0.96503 1.00000
  O11 O 0.81611 0.85195 0.88057 1.00000
  O12 O 0.18389 0.14805 0.11943 1.00000
  O13 O 0.06427 0.94601 0.68145 1.00000
  O14 O 0.93573 0.05399 0.31855 1.00000
  O15 O 0.49252 0.22188 0.98701 1.00000
  O16 O 0.50748 0.77812 0.01299 1.00000
  O17 O 0.14599 0.72241 0.86547 1.00000
  O18 O 0.42904 0.18912 0.56382 1.00000

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