PrBO3
Alexandria ALEXAlex-ID: agm010971809 · 空间群: P-1 (#2)
基础信息
化学式
PrBO3
Alex-ID
agm010971809
元素数
3
位点数
100
空间群
P-1 (#2)
晶系
triclinic
体积
1,294.27
ų
晶胞参数 a
8.2349
Å
晶胞参数 b
8.2429
Å
晶胞参数 c
19.6674
Å
α 角
91.92
°
β 角
89.60
°
γ 角
104.06
°
组成
元素组成（原子分数）
组成信息
化学式
PrBO3
Pr
20.00 · 20.0%
B
20.00 · 20.0%
O
60.00 · 60.0%
能量与稳定性
凸包上方能量
0.0110
eV/atom
形成能
-3.4405
eV/atom
校正后总能量
-870.7654
eV
原始总能量
-828.6280
eV
电子结构
间接带隙
4.6414
eV
直接带隙
4.7002
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3_10682_spg2
分解产物
PrBO3
计算时间
2024-11-22 11:39:24.129316
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: agm010971809).
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 agm010971809
data_agm010971809
_cell_length_a 8.23489
_cell_length_b 8.24292
_cell_length_c 19.66739
_cell_angle_alpha 91.91521
_cell_angle_beta 89.59625
_cell_angle_gamma 104.06486
_cell_volume 1294.26701
_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 0.10651 0.96744 0.40738 1.00000
Pr2 Pr 0.70480 0.36999 0.20483 1.00000
Pr3 Pr 0.30506 0.76289 0.00813 1.00000
Pr4 Pr 0.90949 0.17187 0.80273 1.00000
Pr5 Pr 0.50584 0.56230 0.60468 1.00000
Pr6 Pr 0.80685 0.77146 0.00364 1.00000
Pr7 Pr 0.40734 0.16492 0.80610 1.00000
Pr8 Pr 0.01063 0.57490 0.60233 1.00000
Pr9 Pr 0.60312 0.96094 0.40502 1.00000
Pr10 Pr 0.20299 0.36239 0.20914 1.00000
Pr11 Pr 0.19315 0.22854 0.99636 1.00000
Pr12 Pr 0.79701 0.63761 0.79086 1.00000
Pr13 Pr 0.39688 0.03906 0.59498 1.00000
Pr14 Pr 0.98937 0.42510 0.39767 1.00000
Pr15 Pr 0.59266 0.83508 0.19390 1.00000
Pr16 Pr 0.09051 0.82813 0.19727 1.00000
Pr17 Pr 0.69494 0.23711 0.99187 1.00000
Pr18 Pr 0.29520 0.63001 0.79517 1.00000
Pr19 Pr 0.89349 0.03256 0.59262 1.00000
Pr20 Pr 0.49416 0.43770 0.39532 1.00000
B1 B 0.94856 0.06303 0.09880 1.00000
B2 B 0.54556 0.44825 0.90501 1.00000
B3 B 0.15369 0.86300 0.69724 1.00000
B4 B 0.74563 0.25008 0.50003 1.00000
B5 B 0.34377 0.64736 0.30437 1.00000
B6 B 0.65623 0.35264 0.69563 1.00000
B7 B 0.25437 0.74992 0.49997 1.00000
B8 B 0.84631 0.13700 0.30276 1.00000
B9 B 0.45444 0.55175 0.09499 1.00000
B10 B 0.05144 0.93697 0.90120 1.00000
B11 B 0.05145 0.46434 0.89761 1.00000
B12 B 0.64519 0.84861 0.70344 1.00000
B13 B 0.25262 0.25275 0.49997 1.00000
B14 B 0.84880 0.66049 0.30010 1.00000
B15 B 0.44393 0.04790 0.10630 1.00000
B16 B 0.74738 0.74725 0.50003 1.00000
B17 B 0.35481 0.15139 0.29656 1.00000
B18 B 0.94855 0.53566 0.10239 1.00000
B19 B 0.55607 0.95210 0.89370 1.00000
B20 B 0.15120 0.33951 0.69990 1.00000
O1 O 0.87287 0.92712 0.13636 1.00000
O2 O 0.43996 0.29708 0.92433 1.00000
O3 O 0.09313 0.88289 0.63287 1.00000
O4 O 0.65756 0.10457 0.52917 1.00000
O5 O 0.23675 0.50253 0.32790 1.00000
O6 O 0.88573 0.08038 0.03432 1.00000
O7 O 0.52106 0.51142 0.84286 1.00000
O8 O 0.30461 0.96691 0.71644 1.00000
O9 O 0.69612 0.29199 0.43716 1.00000
O10 O 0.31381 0.70552 0.24194 1.00000
O11 O 0.10021 0.16880 0.11729 1.00000
O12 O 0.68589 0.51307 0.94429 1.00000
O13 O 0.07513 0.72597 0.73380 1.00000
O14 O 0.89834 0.33604 0.52726 1.00000
O15 O 0.49117 0.71192 0.33897 1.00000
O16 O 0.56004 0.70292 0.07567 1.00000
O17 O 0.11427 0.91962 0.96568 1.00000
O18 O 0.76325 0.49747 0.67210 1.00000
O19 O 0.34244 0.89543 0.47083 1.00000
O20 O 0.92487 0.27403 0.26620 1.00000
O21 O 0.97634 0.32857 0.93543 1.00000
O22 O 0.54455 0.69612 0.72364 1.00000
O23 O 0.15678 0.11377 0.53118 1.00000
O24 O 0.77103 0.52306 0.33629 1.00000
O25 O 0.58357 0.11162 0.14602 1.00000
O26 O 0.20958 0.08467 0.26011 1.00000
O27 O 0.02366 0.67143 0.06457 1.00000
O28 O 0.41643 0.88838 0.85398 1.00000
O29 O 0.99913 0.23664 0.67958 1.00000
O30 O 0.59376 0.66551 0.47433 1.00000
O31 O 0.47894 0.48858 0.15714 1.00000
O32 O 0.89979 0.83120 0.88271 1.00000
O33 O 0.68619 0.29448 0.75806 1.00000
O34 O 0.30388 0.70801 0.56284 1.00000
O35 O 0.90687 0.11711 0.36713 1.00000
O36 O 0.78865 0.68228 0.23575 1.00000
O37 O 0.33650 0.89779 0.12559 1.00000
O38 O 0.98788 0.48096 0.83323 1.00000
O39 O 0.61289 0.91308 0.64262 1.00000
O40 O 0.20633 0.29130 0.43615 1.00000
O41 O 0.66350 0.10221 0.87441 1.00000
O42 O 0.22897 0.47694 0.66371 1.00000
O43 O 0.84322 0.88623 0.46882 1.00000
O44 O 0.45545 0.30388 0.27636 1.00000
O45 O 0.01212 0.51904 0.16677 1.00000
O46 O 0.00087 0.76336 0.32042 1.00000
O47 O 0.42103 0.11116 0.04402 1.00000
O48 O 0.20282 0.57082 0.91558 1.00000
O49 O 0.79042 0.91533 0.73989 1.00000
O50 O 0.40624 0.33449 0.52567 1.00000
O51 O 0.31411 0.48693 0.05571 1.00000
O52 O 0.12713 0.07288 0.86364 1.00000
O53 O 0.50883 0.28808 0.66103 1.00000
O54 O 0.10166 0.66396 0.47274 1.00000
O55 O 0.69539 0.03309 0.28356 1.00000
O56 O 0.57897 0.88884 0.95598 1.00000
O57 O 0.21135 0.31772 0.76425 1.00000
O58 O 0.79367 0.70870 0.56385 1.00000
O59 O 0.38711 0.08692 0.35738 1.00000
O60 O 0.79718 0.42918 0.08442 1.00000
