TiO2
Alexandria ALEXAlex-ID: agm005289934 · 空间群: P1 (#1)
基础信息
化学式
TiO2
Alex-ID
agm005289934
元素数
2
位点数
90
空间群
P1 (#1)
晶系
triclinic
体积
1,164.25
ų
晶胞参数 a
10.3761
Å
晶胞参数 b
11.0793
Å
晶胞参数 c
10.1772
Å
α 角
90.72
°
β 角
90.01
°
γ 角
95.62
°
组成
元素组成（原子分数）
组成信息
化学式
TiO2
Ti
30.00 · 33.3%
O
60.00 · 66.7%
能量与稳定性
凸包上方能量
0.1384
eV/atom
形成能
-3.3652
eV/atom
校正后总能量
-837.2117
eV
原始总能量
-795.0743
eV
电子结构
间接带隙
2.4923
eV
直接带隙
2.5176
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2_8793_spg1
分解产物
TiO2
计算时间
2024-10-13 04:16:17
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: agm005289934).
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 agm005289934
data_agm005289934
_cell_length_a 10.37608
_cell_length_b 11.07927
_cell_length_c 10.17722
_cell_angle_alpha 90.72407
_cell_angle_beta 90.00997
_cell_angle_gamma 95.62148
_cell_volume 1164.24537
_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 0.24109 0.18119 0.28560 1.00000
Ti2 Ti 0.82545 0.02584 0.50290 1.00000
Ti3 Ti 0.49251 0.75313 0.60815 1.00000
Ti4 Ti 0.79847 0.77862 0.27700 1.00000
Ti5 Ti 0.27273 0.47669 0.10868 1.00000
Ti6 Ti 0.51535 0.17963 0.20827 1.00000
Ti7 Ti 0.98799 0.58216 0.27486 1.00000
Ti8 Ti 0.53485 0.64393 0.07589 1.00000
Ti9 Ti 0.78789 0.39640 0.71498 1.00000
Ti10 Ti 0.53107 0.31095 0.47290 1.00000
Ti11 Ti 0.40892 0.05596 0.93149 1.00000
Ti12 Ti 0.01256 0.33315 0.49940 1.00000
Ti13 Ti 0.10170 0.43317 0.77137 1.00000
Ti14 Ti 0.05922 0.89261 0.70772 1.00000
Ti15 Ti 0.14790 0.23247 0.99999 1.00000
Ti16 Ti 0.27799 0.71286 0.88271 1.00000
Ti17 Ti 0.79115 0.28958 0.31399 1.00000
Ti18 Ti 0.24100 0.17324 0.59900 1.00000
Ti19 Ti 0.57545 0.13903 0.69363 1.00000
Ti20 Ti 0.55517 0.54494 0.36067 1.00000
Ti21 Ti 0.93908 0.04992 0.19730 1.00000
Ti22 Ti 0.78708 0.69546 0.56545 1.00000
Ti23 Ti 0.87551 0.06509 0.83382 1.00000
Ti24 Ti 0.29181 0.90449 0.46603 1.00000
Ti25 Ti 0.01958 0.81105 0.99893 1.00000
Ti26 Ti 0.63416 0.24690 0.95635 1.00000
Ti27 Ti 0.24840 0.89963 0.14129 1.00000
Ti28 Ti 0.18581 0.63648 0.56112 1.00000
Ti29 Ti 0.82908 0.53745 0.96964 1.00000
Ti30 Ti 0.69769 0.78329 0.88980 1.00000
O1 O 0.99417 0.94354 0.87675 1.00000
O2 O 0.29345 0.84095 0.30072 1.00000
O3 O 0.81804 0.91378 0.16972 1.00000
O4 O 0.62571 0.18506 0.35023 1.00000
O5 O 0.40437 0.75651 0.76801 1.00000
O6 O 0.42827 0.19624 0.59124 1.00000
O7 O 0.83596 0.18638 0.18798 1.00000
O8 O 0.20431 0.58655 0.76304 1.00000
O9 O 0.64749 0.67775 0.23036 1.00000
O10 O 0.55503 0.09376 0.04583 1.00000
O11 O 0.47532 0.01528 0.77396 1.00000
O12 O 0.15112 0.24776 0.44626 1.00000
O13 O 0.64993 0.59372 0.96161 1.00000
O14 O 0.25652 0.05949 0.42622 1.00000
O15 O 0.60296 0.66454 0.49147 1.00000
O16 O 0.25803 0.13543 0.93080 1.00000
O17 O 0.93796 0.32450 0.67422 1.00000
O18 O 0.07957 0.94257 0.12084 1.00000
O19 O 0.77644 0.86582 0.44273 1.00000
O20 O 0.75582 0.94138 0.89251 1.00000
O21 O 0.45546 0.44827 0.48118 1.00000
O22 O 0.40737 0.25836 0.32970 1.00000
O23 O 0.92609 0.78265 0.64312 1.00000
O24 O 0.17383 0.74829 0.05869 1.00000
O25 O 0.67131 0.05949 0.57701 1.00000
O26 O 0.95610 0.49516 0.84914 1.00000
O27 O 0.45533 0.89172 0.52774 1.00000
O28 O 0.18220 0.28647 0.70609 1.00000
O29 O 0.27452 0.31350 0.14151 1.00000
O30 O 0.56350 0.79501 0.01084 1.00000
O31 O 0.86698 0.49596 0.12810 1.00000
O32 O 0.98155 0.17462 0.93395 1.00000
O33 O 0.17543 0.39749 0.94233 1.00000
O34 O 0.10312 0.47280 0.57694 1.00000
O35 O 0.12218 0.78693 0.83464 1.00000
O36 O 0.85014 0.65002 0.39953 1.00000
O37 O 0.72834 0.39447 0.89103 1.00000
O38 O 0.09468 0.16802 0.17358 1.00000
O39 O 0.49759 0.23752 0.85576 1.00000
O40 O 0.95954 0.03078 0.36519 1.00000
O41 O 0.66146 0.41960 0.36253 1.00000
O42 O 0.18228 0.03009 0.67203 1.00000
O43 O 0.95036 0.72589 0.18915 1.00000
O44 O 0.65231 0.30972 0.62141 1.00000
O45 O 0.93918 0.41263 0.36189 1.00000
O46 O 0.72763 0.16237 0.82138 1.00000
O47 O 0.92163 0.02716 0.65622 1.00000
O48 O 0.34398 0.90215 0.98292 1.00000
O49 O 0.86270 0.71813 0.94081 1.00000
O50 O 0.43540 0.53640 0.21467 1.00000
O51 O 0.17293 0.81236 0.57568 1.00000
O52 O 0.78879 0.54390 0.64475 1.00000
O53 O 0.10608 0.63537 0.40179 1.00000
O54 O 0.36016 0.60185 0.99221 1.00000
O55 O 0.59544 0.31037 0.12531 1.00000
O56 O 0.65932 0.75785 0.71084 1.00000
O57 O 0.85855 0.21319 0.45548 1.00000
O58 O 0.33669 0.07079 0.18187 1.00000
O59 O 0.35437 0.65308 0.52649 1.00000
O60 O 0.13405 0.52287 0.18450 1.00000
