MgTi2O4
Alexandria ALEXAlex-ID: agm005284789 · 空间群: Cm (#8)
基础信息
化学式
MgTi2O4
Alex-ID
agm005284789
元素数
3
位点数
56
空间群
Cm (#8)
晶系
monoclinic
体积
619.56
ų
晶胞参数 a
6.0933
Å
晶胞参数 b
6.0933
Å
晶胞参数 c
20.0096
Å
α 角
80.17
°
β 角
80.17
°
γ 角
58.25
°
组成
元素组成（原子分数）
组成信息
化学式
MgTi2O4
Mg
8.00 · 14.3%
Ti
16.00 · 28.6%
O
32.00 · 57.1%
能量与稳定性
凸包上方能量
0.0609
eV/atom
形成能
-3.1829
eV/atom
校正后总能量
-475.9778
eV
原始总能量
-453.5046
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
16.4282
总磁矩
3.6188
μB
其他信息
原型 ID
AB2C4_767_spg8
分解产物
Mg2TiO4 Ti2O3 TiO
计算时间
2024-10-07 21:10:41
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: agm005284789).
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 agm005284789
data_agm005284789
_cell_length_a 6.09325
_cell_length_b 6.09325
_cell_length_c 20.00961
_cell_angle_alpha 80.17034
_cell_angle_beta 80.17034
_cell_angle_gamma 58.25083
_cell_volume 619.56066
_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
Mg1 Mg 0.65984 0.65984 0.03085 1.00000
Mg2 Mg 0.12061 0.12061 0.12438 1.00000
Mg3 Mg 0.90456 0.90456 0.27740 1.00000
Mg4 Mg 0.38430 0.38430 0.37363 1.00000
Mg5 Mg 0.62137 0.62137 0.62552 1.00000
Mg6 Mg 0.50488 0.50488 0.49809 1.00000
Mg7 Mg 0.86376 0.86376 0.87516 1.00000
Mg8 Mg 0.74166 0.74166 0.75277 1.00000
Ti1 Ti 0.62145 0.13504 0.12539 1.00000
Ti2 Ti 0.24791 0.24791 0.25616 1.00000
Ti3 Ti 0.13504 0.62145 0.12539 1.00000
Ti4 Ti 0.15772 0.15772 0.53459 1.00000
Ti5 Ti 0.91113 0.35824 0.37023 1.00000
Ti6 Ti 0.59994 0.59994 0.22077 1.00000
Ti7 Ti 0.40088 0.40088 0.78265 1.00000
Ti8 Ti 0.35824 0.91113 0.37023 1.00000
Ti9 Ti 0.10372 0.64596 0.62427 1.00000
Ti10 Ti 0.84793 0.84793 0.46225 1.00000
Ti11 Ti 0.64596 0.10372 0.62427 1.00000
Ti12 Ti 0.88568 0.34675 0.88058 1.00000
Ti13 Ti 0.34675 0.88568 0.88058 1.00000
Ti14 Ti 0.09681 0.09681 0.71829 1.00000
Ti15 Ti 0.00446 0.00446 0.99637 1.00000
Ti16 Ti 0.34701 0.34701 0.97163 1.00000
O1 O 0.28732 0.81465 0.06352 1.00000
O2 O 0.93534 0.93534 0.17843 1.00000
O3 O 0.81465 0.28732 0.06352 1.00000
O4 O 0.82422 0.82422 0.06605 1.00000
O5 O 0.44282 0.44282 0.18889 1.00000
O6 O 0.54483 0.07500 0.31465 1.00000
O7 O 0.43383 0.95443 0.18603 1.00000
O8 O 0.19326 0.19326 0.43728 1.00000
O9 O 0.07500 0.54483 0.31465 1.00000
O10 O 0.30803 0.30803 0.06788 1.00000
O11 O 0.06285 0.06285 0.31029 1.00000
O12 O 0.95443 0.43383 0.18603 1.00000
O13 O 0.79803 0.31538 0.56507 1.00000
O14 O 0.68876 0.68876 0.43442 1.00000
O15 O 0.69158 0.20467 0.43452 1.00000
O16 O 0.43525 0.43525 0.68576 1.00000
O17 O 0.31538 0.79803 0.56507 1.00000
O18 O 0.56825 0.56825 0.31703 1.00000
O19 O 0.31827 0.31827 0.56376 1.00000
O20 O 0.20467 0.69158 0.43452 1.00000
O21 O 0.93606 0.93606 0.68945 1.00000
O22 O 0.04762 0.55509 0.81417 1.00000
O23 O 0.93489 0.45358 0.68472 1.00000
O24 O 0.68017 0.68017 0.92973 1.00000
O25 O 0.55509 0.04762 0.81417 1.00000
O26 O 0.81049 0.81049 0.55897 1.00000
O27 O 0.55654 0.55654 0.81475 1.00000
O28 O 0.45358 0.93489 0.68472 1.00000
O29 O 0.19297 0.19297 0.94092 1.00000
O30 O 0.17136 0.69730 0.93690 1.00000
O31 O 0.05554 0.05554 0.81581 1.00000
O32 O 0.69730 0.17136 0.93690 1.00000
