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AcPrI4

Alexandria ALEX

Alex-ID: agm003740652 · 空间群: C2/c (#15)

基础信息

化学式
AcPrI4
Alex-ID
agm003740652
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
542.28
ų
晶胞参数 a
7.8007
Å
晶胞参数 b
7.8338
Å
晶胞参数 c
10.5142
Å
α 角
103.58
°
β 角
103.45
°
γ 角
111.79
°

组成

元素组成(原子分数)
组成信息
化学式
AcPrI4
Ac
2.00 · 16.7%
Pr
2.00 · 16.7%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1228
eV/atom
形成能
-1.2574
eV/atom
校正后总能量
-45.2746
eV
原始总能量
-45.2746
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
7.0586
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1119_spg15

分解产物

PrI2 Pr AcI3

计算时间

2022-04-18 14:23:47.546745

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: agm003740652).

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 agm003740652
data_agm003740652
_cell_length_a     7.80070
_cell_length_b     7.83382
_cell_length_c     10.51420
_cell_angle_alpha  103.58060
_cell_angle_beta   103.45332
_cell_angle_gamma  111.79329
_cell_volume       542.28349
_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
  Ac1 Ac 0.30834 0.55834 0.11668 1.00000
  Ac2 Ac 0.69166 0.44166 0.88332 1.00000
  Pr1 Pr 0.80167 0.05167 0.10333 1.00000
  Pr2 Pr 0.19833 0.94833 0.89667 1.00000
  I1 I 0.31313 0.06094 0.64489 1.00000
  I2 I 0.07563 0.83501 0.15463 1.00000
  I3 I 0.16824 0.41605 0.35511 1.00000
  I4 I 0.42100 0.68038 0.84537 1.00000
  I5 I 0.68687 0.93906 0.35511 1.00000
  I6 I 0.83176 0.58395 0.64489 1.00000
  I7 I 0.92437 0.16499 0.84537 1.00000
  I8 I 0.57900 0.31962 0.15463 1.00000
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