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Pr8Br13N3O

Alexandria ALEX

Alex-ID: agm005245224 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
Pr8Br13N3O
Alex-ID
agm005245224
元素数
4
位点数
50
空间群
Cc (#9)
晶系
monoclinic
体积
1,438.02
ų
晶胞参数 a
11.9507
Å
晶胞参数 b
11.9507
Å
晶胞参数 c
17.3574
Å
α 角
62.19
°
β 角
62.19
°
γ 角
42.05
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8Br13N3O
Pr
16.00 · 32.0%
Br
26.00 · 52.0%
N
6.00 · 12.0%
O
2.00 · 4.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.0109
eV/atom
校正后总能量
-278.2138
eV
原始总能量
-276.8092
eV

电子结构

间接带隙
3.1767
eV
直接带隙
3.2098
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C8D13_1_spg9

分解产物

Pr8Br13N3O

计算时间

2023-05-01 13:59:05.343688

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: agm005245224).

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 agm005245224
data_agm005245224
_cell_length_a     11.95070
_cell_length_b     11.95070
_cell_length_c     17.35743
_cell_angle_alpha  62.18503
_cell_angle_beta   62.18503
_cell_angle_gamma  42.05015
_cell_volume       1438.01811
_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 0.79598 0.94640 0.44379 1.00000
  Pr2 Pr 0.06145 0.19740 0.05807 1.00000
  Pr3 Pr 0.19740 0.06145 0.55807 1.00000
  Pr4 Pr 0.94640 0.79598 0.94379 1.00000
  Pr5 Pr 0.51989 0.94336 0.11178 1.00000
  Pr6 Pr 0.04464 0.50487 0.38752 1.00000
  Pr7 Pr 0.50487 0.04464 0.88752 1.00000
  Pr8 Pr 0.94336 0.51989 0.61178 1.00000
  Pr9 Pr 0.90696 0.96490 0.11443 1.00000
  Pr10 Pr 0.01351 0.11606 0.39043 1.00000
  Pr11 Pr 0.11606 0.01351 0.89043 1.00000
  Pr12 Pr 0.96490 0.90696 0.61443 1.00000
  Pr13 Pr 0.39520 0.74442 0.06547 1.00000
  Pr14 Pr 0.23973 0.61604 0.44512 1.00000
  Pr15 Pr 0.61604 0.23973 0.94512 1.00000
  Pr16 Pr 0.74442 0.39520 0.56547 1.00000
  Br1 Br 0.37882 0.75488 0.25874 1.00000
  Br2 Br 0.22050 0.61558 0.21416 1.00000
  Br3 Br 0.61558 0.22050 0.71416 1.00000
  Br4 Br 0.75488 0.37882 0.75874 1.00000
  Br5 Br 0.39528 0.25772 0.43393 1.00000
  Br6 Br 0.75569 0.59924 0.05935 1.00000
  Br7 Br 0.59924 0.75569 0.55935 1.00000
  Br8 Br 0.25772 0.39528 0.93393 1.00000
  Br9 Br 0.28847 0.11249 0.36448 1.00000
  Br10 Br 0.89385 0.70050 0.13894 1.00000
  Br11 Br 0.70050 0.89385 0.63894 1.00000
  Br12 Br 0.11249 0.28847 0.86448 1.00000
  Br13 Br 0.63179 0.30516 0.46753 1.00000
  Br14 Br 0.70893 0.35803 0.03252 1.00000
  Br15 Br 0.35803 0.70893 0.53252 1.00000
  Br16 Br 0.30516 0.63179 0.96753 1.00000
  Br17 Br 0.87086 0.13042 0.24882 1.00000
  Br18 Br 0.13042 0.87086 0.74882 1.00000
  Br19 Br 0.75828 0.87355 0.31611 1.00000
  Br20 Br 0.14107 0.22775 0.18497 1.00000
  Br21 Br 0.22775 0.14107 0.68497 1.00000
  Br22 Br 0.87355 0.75828 0.81611 1.00000
  Br23 Br 0.50843 0.18416 0.14021 1.00000
  Br24 Br 0.79916 0.50763 0.36800 1.00000
  Br25 Br 0.50763 0.79916 0.86800 1.00000
  Br26 Br 0.18416 0.50843 0.64021 1.00000
  N1 N 0.00776 0.64179 0.46870 1.00000
  N2 N 0.64179 0.00776 0.96870 1.00000
  N3 N 0.12255 0.97507 0.03826 1.00000
  N4 N 0.01324 0.89632 0.46515 1.00000
  N5 N 0.89632 0.01324 0.96515 1.00000
  N6 N 0.97507 0.12255 0.53826 1.00000
  O1 O 0.36861 0.98563 0.03351 1.00000
  O2 O 0.98563 0.36861 0.53351 1.00000
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