PrSc3(BO3)4

Alexandria ALEX

Alex-ID: agm011665604 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PrSc3(BO3)4

Alex-ID

agm011665604

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

222.79

Å³

晶胞参数 a

4.8830

晶胞参数 b

6.0416

晶胞参数 c

7.8527

α 角

105.90

β 角

90.45

γ 角

90.10

组成

元素组成（原子分数）

组成信息

化学式

PrSc3(BO3)4

1.00 · 5.0%

3.00 · 15.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0377

eV/atom

形成能

-3.4180

eV/atom

校正后总能量

-178.3468

原始总能量

-169.9193

电子结构

间接带隙

4.0232

直接带隙

4.0497

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D12_60_spg2

分解产物

PrSc3(BO3)4

计算时间

2024-04-06 16:31:04

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: agm011665604).

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 agm011665604
data_agm011665604
_cell_length_a     4.88296
_cell_length_b     6.04157
_cell_length_c     7.85271
_cell_angle_alpha  105.90132
_cell_angle_beta   90.45195
_cell_angle_gamma  90.09543
_cell_volume       222.78791
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50570 0.00574 0.73585 1.00000
  B2 B 0.99565 0.51143 0.25682 1.00000
  B3 B 0.49430 0.99426 0.26415 1.00000
  B4 B 0.00435 0.48857 0.74318 1.00000
  O1 O 0.78724 0.00643 0.72578 1.00000
  O2 O 0.28046 0.49083 0.25234 1.00000
  O3 O 0.85690 0.64734 0.40211 1.00000
  O4 O 0.38733 0.15408 0.88339 1.00000
  O5 O 0.34852 0.85261 0.60828 1.00000
  O6 O 0.84402 0.38815 0.11158 1.00000
  O7 O 0.21276 0.99357 0.27422 1.00000
  O8 O 0.71954 0.50917 0.74766 1.00000
  O9 O 0.14310 0.35266 0.59789 1.00000
  O10 O 0.61267 0.84592 0.11661 1.00000
  O11 O 0.65148 0.14739 0.39172 1.00000
  O12 O 0.15598 0.61185 0.88842 1.00000

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