Pr(BC3)4

Alexandria ALEX

Alex-ID: agm071336742 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

Pr(BC3)4

Alex-ID

agm071336742

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

255.35

Å³

晶胞参数 a

9.9763

晶胞参数 b

9.9763

晶胞参数 c

9.9763

α 角

149.48

β 角

149.48

γ 角

43.70

组成

元素组成（原子分数）

组成信息

化学式

Pr(BC3)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.4874

eV/atom

形成能

0.3284

eV/atom

校正后总能量

-273.1950

原始总能量

-273.1950

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.8616

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C12_286_spg141

分解产物

PrB4 C

计算时间

2024-08-05 11:21:02.952345

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: agm071336742).

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 agm071336742
data_agm071336742
_cell_length_a     9.97626
_cell_length_b     9.97626
_cell_length_c     9.97626
_cell_angle_alpha  149.48028
_cell_angle_beta   149.48028
_cell_angle_gamma  43.70483
_cell_volume       255.35352
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  B1 B 0.87500 0.42269 0.04769 1.00000
  B2 B 0.87500 0.82731 0.45231 1.00000
  B3 B 0.37500 0.82731 0.95231 1.00000
  B4 B 0.37500 0.42269 0.54769 1.00000
  B5 B 0.57731 0.12500 0.95231 1.00000
  B6 B 0.17269 0.12500 0.54769 1.00000
  B7 B 0.17269 0.62500 0.04769 1.00000
  B8 B 0.57731 0.62500 0.45231 1.00000
  C1 C 0.50359 0.29108 0.78749 1.00000
  C2 C 0.24641 0.95892 0.71251 1.00000
  C3 C 0.50359 0.71609 0.21251 1.00000
  C4 C 0.24641 0.53391 0.28749 1.00000
  C5 C 0.46609 0.75359 0.71251 1.00000
  C6 C 0.28391 0.49641 0.78749 1.00000
  C7 C 0.04108 0.75359 0.28749 1.00000
  C8 C 0.70892 0.49641 0.21251 1.00000
  C9 C 0.43674 0.07406 0.63732 1.00000
  C10 C 0.31326 0.17594 0.86268 1.00000
  C11 C 0.43674 0.79942 0.36268 1.00000
  C12 C 0.31326 0.45058 0.13732 1.00000
  C13 C 0.54942 0.68674 0.86268 1.00000
  C14 C 0.20058 0.56326 0.63732 1.00000
  C15 C 0.82406 0.68674 0.13732 1.00000
  C16 C 0.92594 0.56326 0.36268 1.00000
  C17 C 0.58066 0.23484 0.65417 1.00000
  C18 C 0.16934 0.01516 0.84583 1.00000
  C19 C 0.58066 0.92649 0.34583 1.00000
  C20 C 0.16934 0.32351 0.15417 1.00000
  C21 C 0.67649 0.83066 0.84583 1.00000
  C22 C 0.07351 0.41934 0.65417 1.00000
  C23 C 0.98484 0.83066 0.15417 1.00000
  C24 C 0.76516 0.41934 0.34583 1.00000

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