Sr3Pr2(BO3)4

Alexandria ALEX

Alex-ID: agm005255359 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

Sr3Pr2(BO3)4

Alex-ID

agm005255359

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

1,106.46

Å³

晶胞参数 a

7.3993

晶胞参数 b

8.9023

晶胞参数 c

16.7974

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr3Pr2(BO3)4

12.00 · 14.3%

8.00 · 9.5%

16.00 · 19.0%

48.00 · 57.1%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-3.3431

eV/atom

校正后总能量

-684.1997

原始总能量

-650.4897

电子结构

间接带隙

4.5572

直接带隙

4.5783

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4D12_1_spg62

分解产物

PrBO3 Sr3(BO3)2

计算时间

2023-02-24 11:07:48.338277

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: agm005255359).

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 agm005255359
data_agm005255359
_cell_length_a     7.39930
_cell_length_b     8.90228
_cell_length_c     16.79741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1106.45695
_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
  Sr1 Sr 0.32067 0.34953 0.92732 1.00000
  Sr2 Sr 0.67933 0.65047 0.42732 1.00000
  Sr3 Sr 0.17933 0.84953 0.42732 1.00000
  Sr4 Sr 0.82067 0.15047 0.92732 1.00000
  Sr5 Sr 0.03699 0.32760 0.72218 1.00000
  Sr6 Sr 0.96301 0.67240 0.22218 1.00000
  Sr7 Sr 0.46301 0.82760 0.22218 1.00000
  Sr8 Sr 0.53699 0.17240 0.72218 1.00000
  Sr9 Sr 0.30679 0.35175 0.17553 1.00000
  Sr10 Sr 0.69321 0.64825 0.67553 1.00000
  Sr11 Sr 0.80679 0.14825 0.17553 1.00000
  Sr12 Sr 0.19321 0.85175 0.67553 1.00000
  Pr1 Pr 0.03135 0.32932 0.38363 1.00000
  Pr2 Pr 0.96865 0.67068 0.88363 1.00000
  Pr3 Pr 0.46865 0.82932 0.88363 1.00000
  Pr4 Pr 0.53135 0.17068 0.38363 1.00000
  Pr5 Pr 0.31554 0.46569 0.55469 1.00000
  Pr6 Pr 0.68446 0.53431 0.05469 1.00000
  Pr7 Pr 0.18446 0.96569 0.05469 1.00000
  Pr8 Pr 0.81554 0.03431 0.55469 1.00000
  B1 B 0.16221 0.06196 0.26143 1.00000
  B2 B 0.01506 0.37082 0.04893 1.00000
  B3 B 0.98494 0.62918 0.54893 1.00000
  B4 B 0.48494 0.87082 0.54893 1.00000
  B5 B 0.51506 0.12918 0.04893 1.00000
  B6 B 0.72172 0.35586 0.55244 1.00000
  B7 B 0.27828 0.64414 0.05244 1.00000
  B8 B 0.77828 0.85586 0.05244 1.00000
  B9 B 0.22172 0.14414 0.55244 1.00000
  B10 B 0.67347 0.45164 0.84560 1.00000
  B11 B 0.32653 0.54836 0.34560 1.00000
  B12 B 0.82653 0.95164 0.34560 1.00000
  B13 B 0.17347 0.04836 0.84560 1.00000
  B14 B 0.66221 0.43804 0.26143 1.00000
  B15 B 0.33779 0.56196 0.76143 1.00000
  B16 B 0.83779 0.93804 0.76143 1.00000
  O1 O 0.80931 0.49146 0.79263 1.00000
  O2 O 0.24763 0.71970 0.98078 1.00000
  O3 O 0.74763 0.78030 0.98078 1.00000
  O4 O 0.25237 0.21970 0.48078 1.00000
  O5 O 0.61680 0.25977 0.04560 1.00000
  O6 O 0.26791 0.21884 0.62129 1.00000
  O7 O 0.73209 0.78116 0.12129 1.00000
  O8 O 0.23209 0.71884 0.12129 1.00000
  O9 O 0.76791 0.28116 0.62129 1.00000
  O10 O 0.46096 0.05508 0.97883 1.00000
  O11 O 0.53904 0.94492 0.47883 1.00000
  O12 O 0.03904 0.55508 0.47883 1.00000
  O13 O 0.96096 0.44492 0.97883 1.00000
  O14 O 0.45265 0.07339 0.12127 1.00000
  O15 O 0.54735 0.92661 0.62127 1.00000
  O16 O 0.04735 0.57339 0.62127 1.00000
  O17 O 0.95265 0.42661 0.12127 1.00000
  O18 O 0.11680 0.24023 0.04560 1.00000
  O19 O 0.88320 0.75977 0.54560 1.00000
  O20 O 0.38320 0.74023 0.54560 1.00000
  O21 O 0.88256 0.06072 0.40067 1.00000
  O22 O 0.11744 0.93928 0.90067 1.00000
  O23 O 0.61744 0.56072 0.90067 1.00000
  O24 O 0.38256 0.43928 0.40067 1.00000
  O25 O 0.10358 0.19157 0.84783 1.00000
  O26 O 0.89642 0.80843 0.34783 1.00000
  O27 O 0.39642 0.69157 0.34783 1.00000
  O28 O 0.60358 0.30843 0.84783 1.00000
  O29 O 0.69069 0.99146 0.29263 1.00000
  O30 O 0.30931 0.00854 0.79263 1.00000
  O31 O 0.75237 0.28030 0.48078 1.00000
  O32 O 0.19069 0.50854 0.29263 1.00000
  O33 O 0.88403 0.03873 0.70239 1.00000
  O34 O 0.11597 0.96127 0.20239 1.00000
  O35 O 0.61597 0.53873 0.20239 1.00000
  O36 O 0.38403 0.46127 0.70239 1.00000
  O37 O 0.08257 0.20419 0.26098 1.00000
  O38 O 0.91743 0.79581 0.76098 1.00000
  O39 O 0.41743 0.70419 0.76098 1.00000
  O40 O 0.58257 0.29581 0.26098 1.00000
  O41 O 0.70889 0.97111 0.81929 1.00000
  O42 O 0.29111 0.02889 0.31929 1.00000
  O43 O 0.79111 0.47111 0.31929 1.00000
  O44 O 0.20889 0.52889 0.81929 1.00000
  O45 O 0.86329 0.99291 0.05269 1.00000
  O46 O 0.13671 0.00709 0.55269 1.00000
  O47 O 0.63671 0.49291 0.55269 1.00000
  O48 O 0.36329 0.50709 0.05269 1.00000

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