Ca4Ti3O10
Alexandria ALEXAlex-ID: agm005227569 · 空间群: Pbca (#61)
基础信息
化学式
Ca4Ti3O10
Alex-ID
agm005227569
元素数
3
位点数
68
空间群
Pbca (#61)
晶系
orthorhombic
体积
817.75
ų
晶胞参数 a
5.4440
Å
晶胞参数 b
5.5274
Å
晶胞参数 c
27.1756
Å
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
Ca4Ti3O10
Ca
16.00 · 23.5%
Ti
12.00 · 17.6%
O
40.00 · 58.8%
能量与稳定性
凸包上方能量
0.0018
eV/atom
形成能
-3.5282
eV/atom
校正后总能量
-565.0162
eV
原始总能量
-536.9246
eV
电子结构
间接带隙
2.4453
eV
直接带隙
2.4915
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A3B4C10_17_spg14
分解产物
Ca2TiO4 CaTiO3
计算时间
2023-03-29 22:59:34.217717
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: agm005227569).
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 agm005227569
data_agm005227569
_cell_length_a 5.44405
_cell_length_b 5.52740
_cell_length_c 27.17561
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 817.75299
_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
Ca1 Ca 0.50566 0.54003 0.06945 1.00000
Ca2 Ca 0.00566 0.95997 0.93055 1.00000
Ca3 Ca 0.49434 0.04003 0.43055 1.00000
Ca4 Ca 0.99434 0.45997 0.56945 1.00000
Ca5 Ca 0.49434 0.45997 0.93055 1.00000
Ca6 Ca 0.99434 0.04003 0.06945 1.00000
Ca7 Ca 0.50566 0.95997 0.56945 1.00000
Ca8 Ca 0.00566 0.54003 0.43055 1.00000
Ca9 Ca 0.99302 0.95378 0.20518 1.00000
Ca10 Ca 0.49302 0.54622 0.79482 1.00000
Ca11 Ca 0.00698 0.45378 0.29482 1.00000
Ca12 Ca 0.50698 0.04622 0.70518 1.00000
Ca13 Ca 0.49302 0.95378 0.29482 1.00000
Ca14 Ca 0.99302 0.54622 0.70518 1.00000
Ca15 Ca 0.50698 0.45378 0.20518 1.00000
Ca16 Ca 0.00698 0.04622 0.79482 1.00000
Ti1 Ti 0.00000 0.50000 0.00000 1.00000
Ti2 Ti 0.50000 0.00000 0.00000 1.00000
Ti3 Ti 0.00000 0.00000 0.50000 1.00000
Ti4 Ti 0.50000 0.50000 0.50000 1.00000
Ti5 Ti 0.50189 0.98610 0.14269 1.00000
Ti6 Ti 0.00189 0.51390 0.85731 1.00000
Ti7 Ti 0.49811 0.48610 0.35731 1.00000
Ti8 Ti 0.99811 0.01390 0.64269 1.00000
Ti9 Ti 0.49811 0.01390 0.85731 1.00000
Ti10 Ti 0.99811 0.48610 0.14269 1.00000
Ti11 Ti 0.50189 0.51390 0.64269 1.00000
Ti12 Ti 0.00189 0.98610 0.35731 1.00000
O1 O 0.70958 0.20986 0.51101 1.00000
O2 O 0.20958 0.29014 0.48899 1.00000
O3 O 0.29042 0.70986 0.98899 1.00000
O4 O 0.79042 0.79014 0.01101 1.00000
O5 O 0.29042 0.79014 0.48899 1.00000
O6 O 0.79042 0.70986 0.51101 1.00000
O7 O 0.70958 0.29014 0.01101 1.00000
O8 O 0.20958 0.20986 0.98899 1.00000
O9 O 0.79108 0.71311 0.34794 1.00000
O10 O 0.29108 0.78689 0.65206 1.00000
O11 O 0.20892 0.21311 0.15206 1.00000
O12 O 0.70892 0.28689 0.84794 1.00000
O13 O 0.20892 0.28689 0.65206 1.00000
O14 O 0.70892 0.21311 0.34794 1.00000
O15 O 0.79108 0.78689 0.84794 1.00000
O16 O 0.29108 0.71311 0.15206 1.00000
O17 O 0.93140 0.97710 0.71252 1.00000
O18 O 0.20991 0.29531 0.36936 1.00000
O19 O 0.79009 0.79531 0.13064 1.00000
O20 O 0.29009 0.70469 0.86936 1.00000
O21 O 0.79009 0.70469 0.63064 1.00000
O22 O 0.29009 0.79531 0.36936 1.00000
O23 O 0.20991 0.20469 0.86936 1.00000
O24 O 0.70991 0.29531 0.13064 1.00000
O25 O 0.06860 0.02290 0.28748 1.00000
O26 O 0.56860 0.47710 0.71252 1.00000
O27 O 0.93140 0.52290 0.21252 1.00000
O28 O 0.43140 0.97710 0.78748 1.00000
O29 O 0.42523 0.98203 0.07052 1.00000
O30 O 0.92523 0.51797 0.92948 1.00000
O31 O 0.57477 0.48203 0.42948 1.00000
O32 O 0.07477 0.01797 0.57052 1.00000
O33 O 0.57477 0.01797 0.92948 1.00000
O34 O 0.07477 0.48203 0.07052 1.00000
O35 O 0.42523 0.51797 0.57052 1.00000
O36 O 0.92523 0.98203 0.42948 1.00000
O37 O 0.56860 0.02290 0.21252 1.00000
O38 O 0.06860 0.47710 0.78748 1.00000
O39 O 0.43140 0.52290 0.28748 1.00000
O40 O 0.70991 0.20469 0.63064 1.00000
