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Ca2Pr2B4O11

Alexandria ALEX

Alex-ID: agm009185294 · 空间群: P-1 (#2)

基础信息

化学式
Ca2Pr2B4O11
Alex-ID
agm009185294
元素数
4
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
242.75
ų
晶胞参数 a
5.1861
Å
晶胞参数 b
6.4298
Å
晶胞参数 c
7.6482
Å
α 角
97.76
°
β 角
90.93
°
γ 角
105.82
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Pr2B4O11
Ca
2.00 · 10.5%
Pr
2.00 · 10.5%
B
4.00 · 21.1%
O
11.00 · 57.9%

能量与稳定性

凸包上方能量
0.0385
eV/atom
形成能
-3.3152
eV/atom
校正后总能量
-157.8108
eV
原始总能量
-150.0856
eV

电子结构

间接带隙
4.7051
eV
直接带隙
4.7500
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C4D11_10_spg2

分解产物

PrBO3 Ca2B2O5

计算时间

2024-07-20 08:35:01.568130

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: agm009185294).

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 agm009185294
data_agm009185294
_cell_length_a     5.18609
_cell_length_b     6.42976
_cell_length_c     7.64824
_cell_angle_alpha  97.75863
_cell_angle_beta   90.92669
_cell_angle_gamma  105.81869
_cell_volume       242.75278
_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
  Ca1 Ca 0.23471 0.77489 0.10913 1.00000
  Ca2 Ca 0.76529 0.22511 0.89087 1.00000
  Pr1 Pr 0.21408 0.77954 0.61703 1.00000
  Pr2 Pr 0.78592 0.22046 0.38297 1.00000
  B1 B 0.75249 0.76404 0.36603 1.00000
  B2 B 0.34034 0.33632 0.09546 1.00000
  B3 B 0.65966 0.66368 0.90454 1.00000
  B4 B 0.24751 0.23596 0.63397 1.00000
  O1 O 0.79770 0.59327 0.43922 1.00000
  O2 O 0.91061 0.64802 0.86772 1.00000
  O3 O 0.49026 0.18259 0.63295 1.00000
  O4 O 0.50974 0.81741 0.36705 1.00000
  O5 O 0.50000 0.50000 0.00000 1.00000
  O6 O 0.54085 0.82109 0.86811 1.00000
  O7 O 0.20230 0.40673 0.56078 1.00000
  O8 O 0.96918 0.90943 0.30366 1.00000
  O9 O 0.08939 0.35198 0.13228 1.00000
  O10 O 0.03082 0.09057 0.69634 1.00000
  O11 O 0.45915 0.17891 0.13189 1.00000
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