Ti5PO11
Alexandria ALEXAlex-ID: agm003277232 · 空间群: P2_1/c (#14)
基础信息
化学式
Ti5PO11
Alex-ID
agm003277232
元素数
3
位点数
68
空间群
P2_1/c (#14)
晶系
monoclinic
体积
812.21
ų
晶胞参数 a
7.6067
Å
晶胞参数 b
7.7551
Å
晶胞参数 c
13.9613
Å
α 角
90.00
°
β 角
90.00
°
γ 角
99.53
°
组成
元素组成（原子分数）
组成信息
化学式
Ti5PO11
Ti
20.00 · 29.4%
P
4.00 · 5.9%
O
44.00 · 64.7%
能量与稳定性
凸包上方能量
0.0846
eV/atom
形成能
-3.2324
eV/atom
校正后总能量
-617.5024
eV
原始总能量
-586.6017
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0200
eV
费米能级态密度
17.7453
总磁矩
0.7606
μB
其他信息
原型 ID
AB5C11_1_spg14
分解产物
Ti5(PO5)4 TiO2 P
计算时间
2022-05-05 10:45:20.216739
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: agm003277232).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003277232
data_agm003277232
_cell_length_a 7.60668
_cell_length_b 7.75506
_cell_length_c 13.96132
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 99.53214
_cell_volume 812.21031
_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
Ti1 Ti 0.70075 0.46095 0.82763 1.00000
Ti2 Ti 0.95159 0.40904 0.33166 1.00000
Ti3 Ti 0.57304 0.30053 0.17594 1.00000
Ti4 Ti 0.73208 0.28816 0.50421 1.00000
Ti5 Ti 0.35646 0.34567 0.65282 1.00000
Ti6 Ti 0.76792 0.21184 0.00421 1.00000
Ti7 Ti 0.92696 0.19947 0.67594 1.00000
Ti8 Ti 0.14354 0.15433 0.15282 1.00000
Ti9 Ti 0.54841 0.09096 0.83166 1.00000
Ti10 Ti 0.79925 0.03905 0.32763 1.00000
Ti11 Ti 0.20075 0.96095 0.67237 1.00000
Ti12 Ti 0.45159 0.90904 0.16834 1.00000
Ti13 Ti 0.85646 0.84567 0.84718 1.00000
Ti14 Ti 0.07304 0.80053 0.32406 1.00000
Ti15 Ti 0.23208 0.78816 0.99579 1.00000
Ti16 Ti 0.64354 0.65433 0.34718 1.00000
Ti17 Ti 0.26792 0.71184 0.49579 1.00000
Ti18 Ti 0.42696 0.69947 0.82406 1.00000
Ti19 Ti 0.04841 0.59096 0.66834 1.00000
Ti20 Ti 0.29925 0.53905 0.17237 1.00000
P1 P 0.38216 0.12755 0.37951 1.00000
P2 P 0.11784 0.37245 0.87951 1.00000
P3 P 0.88216 0.62755 0.12049 1.00000
P4 P 0.61784 0.87245 0.62049 1.00000
O1 O 0.48635 0.49400 0.75494 1.00000
O2 O 0.73699 0.46579 0.40759 1.00000
O3 O 0.75719 0.43583 0.09538 1.00000
O4 O 0.89628 0.41054 0.59407 1.00000
O5 O 0.92038 0.40283 0.91115 1.00000
O6 O 0.52304 0.32075 0.56855 1.00000
O7 O 0.12544 0.36708 0.24088 1.00000
O8 O 0.10453 0.38692 0.75847 1.00000
O9 O 0.57993 0.28713 0.91886 1.00000
O10 O 0.76173 0.24438 0.25694 1.00000
O11 O 0.34875 0.32464 0.10964 1.00000
O12 O 0.73827 0.25562 0.75694 1.00000
O13 O 0.92007 0.21287 0.41886 1.00000
O14 O 0.97696 0.17925 0.06855 1.00000
O15 O 0.57962 0.09717 0.41115 1.00000
O16 O 0.60372 0.08946 0.09407 1.00000
O17 O 0.15125 0.17536 0.60964 1.00000
O18 O 0.74281 0.06417 0.59538 1.00000
O19 O 0.39547 0.11308 0.25847 1.00000
O20 O 0.37456 0.13292 0.74088 1.00000
O21 O 0.76301 0.03421 0.90759 1.00000
O22 O 0.01365 0.00600 0.25494 1.00000
O23 O 0.98635 0.99400 0.74506 1.00000
O24 O 0.23699 0.96579 0.09241 1.00000
O25 O 0.62544 0.86708 0.25912 1.00000
O26 O 0.60453 0.88692 0.74153 1.00000
O27 O 0.25719 0.93583 0.40462 1.00000
O28 O 0.84875 0.82464 0.39036 1.00000
O29 O 0.39628 0.91054 0.90593 1.00000
O30 O 0.42038 0.90283 0.58885 1.00000
O31 O 0.02304 0.82075 0.93145 1.00000
O32 O 0.07993 0.78713 0.58114 1.00000
O33 O 0.26173 0.74438 0.24306 1.00000
O34 O 0.65125 0.67536 0.89036 1.00000
O35 O 0.23827 0.75562 0.74306 1.00000
O36 O 0.42007 0.71287 0.08114 1.00000
O37 O 0.89547 0.61308 0.24153 1.00000
O38 O 0.87456 0.63292 0.75912 1.00000
O39 O 0.47696 0.67925 0.43145 1.00000
O40 O 0.07962 0.59717 0.08885 1.00000
O41 O 0.10372 0.58946 0.40593 1.00000
O42 O 0.24281 0.56417 0.90462 1.00000
O43 O 0.26301 0.53421 0.59241 1.00000
O44 O 0.51365 0.50600 0.24506 1.00000
