Pr5(CBr4)2

Alexandria ALEX

Alex-ID: agm005223577 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pr5(CBr4)2

Alex-ID

agm005223577

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,954.66

Å³

晶胞参数 a

9.3041

晶胞参数 b

12.4920

晶胞参数 c

17.1703

α 角

100.11

β 角

90.70

γ 角

95.54

组成

元素组成（原子分数）

组成信息

化学式

Pr5(CBr4)2

20.00 · 33.3%

8.00 · 13.3%

32.00 · 53.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5308

eV/atom

校正后总能量

-314.8521

原始总能量

-314.8521

电子结构

间接带隙

0.7021

直接带隙

0.7871

费米能级态密度

-0.6785

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C8_14_spg2

分解产物

Pr5(CBr4)2

计算时间

2023-04-28 13:29:58.557411

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: agm005223577).

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 agm005223577
data_agm005223577
_cell_length_a     9.30412
_cell_length_b     12.49201
_cell_length_c     17.17033
_cell_angle_alpha  100.10628
_cell_angle_beta   90.69977
_cell_angle_gamma  95.53738
_cell_volume       1954.66048
_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 0.26795 0.00781 0.29942 1.00000
  Pr2 Pr 0.13444 0.37062 0.22531 1.00000
  Pr3 Pr 0.83047 0.93246 0.90788 1.00000
  Pr4 Pr 0.16953 0.06754 0.09212 1.00000
  Pr5 Pr 0.41803 0.56680 0.38077 1.00000
  Pr6 Pr 0.54776 0.73801 0.75456 1.00000
  Pr7 Pr 0.73205 0.99219 0.70058 1.00000
  Pr8 Pr 0.66152 0.51449 0.20062 1.00000
  Pr9 Pr 0.33848 0.48551 0.79938 1.00000
  Pr10 Pr 0.58197 0.43320 0.61923 1.00000
  Pr11 Pr 0.31799 0.62721 0.17573 1.00000
  Pr12 Pr 0.38256 0.35336 0.03671 1.00000
  Pr13 Pr 0.68201 0.37279 0.82427 1.00000
  Pr14 Pr 0.92305 0.11855 0.27260 1.00000
  Pr15 Pr 0.45224 0.26199 0.24544 1.00000
  Pr16 Pr 0.18707 0.26916 0.43856 1.00000
  Pr17 Pr 0.61744 0.64664 0.96329 1.00000
  Pr18 Pr 0.86556 0.62938 0.77469 1.00000
  Pr19 Pr 0.07695 0.88145 0.72740 1.00000
  Pr20 Pr 0.81293 0.73084 0.56144 1.00000
  C1 C 0.59774 0.52256 0.74958 1.00000
  C2 C 0.80970 0.79474 0.69685 1.00000
  C3 C 0.40226 0.47744 0.25042 1.00000
  C4 C 0.81511 0.84330 0.77755 1.00000
  C5 C 0.19030 0.20526 0.30315 1.00000
  C6 C 0.18489 0.15670 0.22245 1.00000
  C7 C 0.39508 0.42867 0.16998 1.00000
  C8 C 0.60492 0.57133 0.83002 1.00000
  Br1 Br 0.92633 0.72372 0.95482 1.00000
  Br2 Br 0.88005 0.20751 0.44155 1.00000
  Br3 Br 0.30126 0.56508 0.98666 1.00000
  Br4 Br 0.51844 0.85276 0.92953 1.00000
  Br5 Br 0.79054 0.31503 0.22931 1.00000
  Br6 Br 0.00456 0.57089 0.18026 1.00000
  Br7 Br 0.11020 0.48866 0.40145 1.00000
  Br8 Br 0.20946 0.68497 0.77069 1.00000
  Br9 Br 0.70300 0.92718 0.52675 1.00000
  Br10 Br 0.41920 0.94210 0.71924 1.00000
  Br11 Br 0.11995 0.79249 0.55845 1.00000
  Br12 Br 0.48985 0.64153 0.57074 1.00000
  Br13 Br 0.99544 0.42911 0.81974 1.00000
  Br14 Br 0.02899 0.09082 0.68951 1.00000
  Br15 Br 0.74369 0.13906 0.86589 1.00000
  Br16 Br 0.25631 0.86094 0.13411 1.00000
  Br17 Br 0.88980 0.51134 0.59855 1.00000
  Br18 Br 0.66386 0.23046 0.66473 1.00000
  Br19 Br 0.61831 0.72417 0.15177 1.00000
  Br20 Br 0.07367 0.27628 0.04518 1.00000
  Br21 Br 0.58080 0.05790 0.28076 1.00000
  Br22 Br 0.33614 0.76954 0.33527 1.00000
  Br23 Br 0.14491 0.99348 0.90109 1.00000
  Br24 Br 0.97101 0.90918 0.31049 1.00000
  Br25 Br 0.85509 0.00652 0.09891 1.00000
  Br26 Br 0.69874 0.43492 0.01334 1.00000
  Br27 Br 0.38169 0.27583 0.84823 1.00000
  Br28 Br 0.73198 0.62742 0.36821 1.00000
  Br29 Br 0.26802 0.37258 0.63179 1.00000
  Br30 Br 0.48156 0.14724 0.07047 1.00000
  Br31 Br 0.51015 0.35847 0.42926 1.00000
  Br32 Br 0.29700 0.07282 0.47325 1.00000

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