TbP5O14
Alexandria ALEXAlex-ID: agm005236993 · 空间群: P2_1/c (#14)
基础信息
化学式
TbP5O14
Alex-ID
agm005236993
元素数
3
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,039.45
ų
晶胞参数 a
9.0147
Å
晶胞参数 b
8.8470
Å
晶胞参数 c
13.0335
Å
α 角
89.80
°
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
TbP5O14
Tb
4.00 · 5.0%
P
20.00 · 25.0%
O
56.00 · 70.0%
能量与稳定性
凸包上方能量
0.0094
eV/atom
形成能
-2.8255
eV/atom
校正后总能量
-630.4247
eV
原始总能量
-591.0965
eV
电子结构
间接带隙
5.3995
eV
直接带隙
5.4027
eV
费米能级态密度
0.0000
总磁矩
0.0011
μB
其他信息
原型 ID
AB5C14_0_spg53
分解产物
TbP5O14
计算时间
2023-02-24 11:07:48.274276
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: agm005236993).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005236993
data_agm005236993
_cell_length_a 9.01465
_cell_length_b 8.84697
_cell_length_c 13.03350
_cell_angle_alpha 89.80460
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1039.44590
_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
Tb1 Tb 0.68772 0.77870 0.50055 1.00000
Tb2 Tb 0.18772 0.22130 0.99945 1.00000
Tb3 Tb 0.31228 0.22130 0.49945 1.00000
Tb4 Tb 0.81228 0.77870 0.00055 1.00000
P1 P 0.50135 0.50283 0.32882 1.00000
P2 P 0.00135 0.49717 0.17118 1.00000
P3 P 0.49865 0.49717 0.67118 1.00000
P4 P 0.99865 0.50283 0.82882 1.00000
P5 P 0.45370 0.74153 0.16503 1.00000
P6 P 0.95370 0.25847 0.33497 1.00000
P7 P 0.54630 0.25847 0.83497 1.00000
P8 P 0.04630 0.74153 0.66503 1.00000
P9 P 0.24418 0.81775 0.00006 1.00000
P10 P 0.74418 0.18225 0.49994 1.00000
P11 P 0.75582 0.18225 0.99994 1.00000
P12 P 0.25582 0.81775 0.50006 1.00000
P13 P 0.45151 0.73408 0.83531 1.00000
P14 P 0.95151 0.26592 0.66469 1.00000
P15 P 0.54849 0.26592 0.16469 1.00000
P16 P 0.04849 0.73408 0.33531 1.00000
P17 P 0.49785 0.99663 0.69960 1.00000
P18 P 0.99785 0.00337 0.80040 1.00000
P19 P 0.50215 0.00337 0.30040 1.00000
P20 P 0.00215 0.99663 0.19960 1.00000
O1 O 0.38243 0.41741 0.38308 1.00000
O2 O 0.88243 0.58259 0.11692 1.00000
O3 O 0.61757 0.58259 0.61692 1.00000
O4 O 0.11757 0.41741 0.88308 1.00000
O5 O 0.62135 0.58135 0.38638 1.00000
O6 O 0.12135 0.41865 0.11362 1.00000
O7 O 0.37865 0.41865 0.61362 1.00000
O8 O 0.87865 0.58135 0.88638 1.00000
O9 O 0.41916 0.62164 0.25155 1.00000
O10 O 0.91916 0.37836 0.24845 1.00000
O11 O 0.58084 0.37836 0.74845 1.00000
O12 O 0.08084 0.62164 0.75155 1.00000
O13 O 0.59777 0.72772 0.11188 1.00000
O14 O 0.09777 0.27228 0.38812 1.00000
O15 O 0.40223 0.27228 0.88812 1.00000
O16 O 0.90223 0.72772 0.61188 1.00000
O17 O 0.31165 0.71943 0.09635 1.00000
O18 O 0.81165 0.28057 0.40365 1.00000
O19 O 0.68835 0.28057 0.90365 1.00000
O20 O 0.08199 0.78856 0.00006 1.00000
O21 O 0.18835 0.71943 0.59635 1.00000
O22 O 0.81005 0.02771 0.50205 1.00000
O23 O 0.68995 0.02771 0.00205 1.00000
O24 O 0.18995 0.97229 0.49795 1.00000
O25 O 0.11634 0.08806 0.14531 1.00000
O26 O 0.61634 0.91194 0.35469 1.00000
O27 O 0.88366 0.91194 0.85469 1.00000
O28 O 0.38366 0.08806 0.64531 1.00000
O29 O 0.88375 0.91060 0.14603 1.00000
O30 O 0.38375 0.08940 0.35397 1.00000
O31 O 0.11625 0.08940 0.85397 1.00000
O32 O 0.61625 0.91060 0.64603 1.00000
O33 O 0.09199 0.88368 0.27563 1.00000
O34 O 0.59199 0.11632 0.22437 1.00000
O35 O 0.90801 0.11632 0.72437 1.00000
O36 O 0.40801 0.88368 0.77563 1.00000
O37 O 0.91876 0.10110 0.28362 1.00000
O38 O 0.41876 0.89890 0.21638 1.00000
O39 O 0.08124 0.89890 0.71638 1.00000
O40 O 0.58124 0.10110 0.78362 1.00000
O41 O 0.90200 0.73193 0.38593 1.00000
O42 O 0.40200 0.26807 0.11407 1.00000
O43 O 0.09800 0.26807 0.61407 1.00000
O44 O 0.59800 0.73193 0.88593 1.00000
O45 O 0.18679 0.71361 0.40773 1.00000
O46 O 0.68679 0.28639 0.09227 1.00000
O47 O 0.81321 0.28639 0.59227 1.00000
O48 O 0.31321 0.71361 0.90773 1.00000
O49 O 0.08189 0.60359 0.25647 1.00000
O50 O 0.58189 0.39641 0.24353 1.00000
O51 O 0.91811 0.39641 0.74353 1.00000
O52 O 0.41811 0.60359 0.75647 1.00000
O53 O 0.41801 0.78856 0.50006 1.00000
O54 O 0.91801 0.21144 0.99994 1.00000
O55 O 0.58199 0.21144 0.49994 1.00000
O56 O 0.31005 0.97229 0.99795 1.00000
