Ti3ZnGa10(MoO4)12

Alexandria ALEX

Alex-ID: agm010959280 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ti3ZnGa10(MoO4)12

Alex-ID

agm010959280

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

943.71

Å³

晶胞参数 a

8.4839

晶胞参数 b

8.8358

晶胞参数 c

14.8818

α 角

91.31

β 角

99.30

γ 角

120.26

组成

元素组成（原子分数）

组成信息

化学式

Ti3ZnGa10(MoO4)12

3.00 · 4.1%

1.00 · 1.4%

10.00 · 13.5%

12.00 · 16.2%

48.00 · 64.9%

能量与稳定性

凸包上方能量

0.2172

eV/atom

形成能

-2.1248

eV/atom

校正后总能量

-580.4550

原始总能量

-504.3730

电子结构

间接带隙

0.9823

直接带隙

0.9995

费米能级态密度

-0.0683

总磁矩

20.0000

μB

其他信息

原型 ID

AB3C10D12E48_3_spg1

分解产物

TiMoO5 Zn(GaO2)2 TiO2 Ga2O3 MoO2

计算时间

2024-07-13 23:31:37.905889

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: agm010959280).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010959280
data_agm010959280
_cell_length_a     8.48388
_cell_length_b     8.83584
_cell_length_c     14.88183
_cell_angle_alpha  91.30831
_cell_angle_beta   99.30224
_cell_angle_gamma  120.26467
_cell_volume       943.71313
_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 0.97819 0.94898 0.00039 1.00000
  Ti2 Ti 0.40395 0.63344 0.24361 1.00000
  Ti3 Ti 0.50318 0.31597 0.73493 1.00000
  Zn1 Zn 0.04187 0.55809 0.51609 1.00000
  Ga1 Ga 0.75542 0.88671 0.52008 1.00000
  Ga2 Ga 0.33148 0.67681 0.84934 1.00000
  Ga3 Ga 0.66652 0.22711 0.53771 1.00000
  Ga4 Ga 0.20882 0.98523 0.56849 1.00000
  Ga5 Ga 0.32756 0.48994 0.45639 1.00000
  Ga6 Ga 0.68005 0.33154 0.12835 1.00000
  Ga7 Ga 0.59597 0.56496 0.93698 1.00000
  Ga8 Ga 0.49615 0.85772 0.04835 1.00000
  Ga9 Ga 0.07552 0.54903 0.09453 1.00000
  Ga10 Ga 0.18165 0.08024 0.36985 1.00000
  Mo1 Mo 0.95148 0.32307 0.85925 1.00000
  Mo2 Mo 0.22816 0.94677 0.85048 1.00000
  Mo3 Mo 0.93188 0.67310 0.67135 1.00000
  Mo4 Mo 0.77651 0.91874 0.78722 1.00000
  Mo5 Mo 0.07062 0.29944 0.65167 1.00000
  Mo6 Mo 0.43519 0.77927 0.62066 1.00000
  Mo7 Mo 0.59742 0.39485 0.35818 1.00000
  Mo8 Mo 0.89570 0.18407 0.37493 1.00000
  Mo9 Mo 0.31614 0.06207 0.18195 1.00000
  Mo10 Mo 0.08819 0.69573 0.32627 1.00000
  Mo11 Mo 0.82383 0.72822 0.15020 1.00000
  Mo12 Mo 0.95597 0.18436 0.16113 1.00000
  O1 O 0.35345 0.77357 0.30277 1.00000
  O2 O 0.42968 0.49515 0.34669 1.00000
  O3 O 0.78199 0.95349 0.38649 1.00000
  O4 O 0.17178 0.44091 0.18647 1.00000
  O5 O 0.12895 0.12364 0.11106 1.00000
  O6 O 0.02862 0.79656 0.05879 1.00000
  O7 O 0.33052 0.72734 0.12171 1.00000
  O8 O 0.64021 0.70703 0.21606 1.00000
  O9 O 0.05367 0.48123 0.96154 1.00000
  O10 O 0.76415 0.92624 0.08227 1.00000
  O11 O 0.38887 0.90185 0.93463 1.00000
  O12 O 0.11371 0.69901 0.80620 1.00000
  O13 O 0.89029 0.14918 0.74170 1.00000
  O14 O 0.44644 0.65189 0.96063 1.00000
  O15 O 0.16180 0.43497 0.79800 1.00000
  O16 O 0.00445 0.90352 0.76617 1.00000
  O17 O 0.92650 0.82084 0.55609 1.00000
  O18 O 0.49464 0.79418 0.77068 1.00000
  O19 O 0.89592 0.42769 0.60845 1.00000
  O20 O 0.85269 0.13527 0.53782 1.00000
  O21 O 0.69099 0.83790 0.65094 1.00000
  O22 O 0.27333 0.51512 0.58698 1.00000
  O23 O 0.54432 0.35474 0.48062 1.00000
  O24 O 0.18531 0.77356 0.61611 1.00000
  O25 O 0.82359 0.58785 0.36280 1.00000
  O26 O 0.49181 0.74231 0.49217 1.00000
  O27 O 0.72994 0.25365 0.40907 1.00000
  O28 O 0.38785 0.13829 0.31803 1.00000
  O29 O 0.14785 0.23255 0.45185 1.00000
  O30 O 0.09466 0.48880 0.40510 1.00000
  O31 O 0.52898 0.33004 0.20813 1.00000
  O32 O 0.17986 0.91338 0.44045 1.00000
  O33 O 0.07266 0.88651 0.23995 1.00000
  O34 O 0.79656 0.19864 0.25313 1.00000
  O35 O 0.49089 0.07568 0.10400 1.00000
  O36 O 0.05028 0.15954 0.28985 1.00000
  O37 O 0.92487 0.55886 0.18819 1.00000
  O38 O 0.67019 0.51339 0.05054 1.00000
  O39 O 0.18285 0.06225 0.93874 1.00000
  O40 O 0.85265 0.29814 0.07626 1.00000
  O41 O 0.39215 0.06844 0.78343 1.00000
  O42 O 0.47250 0.40087 0.83681 1.00000
  O43 O 0.79102 0.77606 0.90248 1.00000
  O44 O 0.88957 0.11346 0.91136 1.00000
  O45 O 0.74914 0.32693 0.81221 1.00000
  O46 O 0.25903 0.19135 0.64793 1.00000
  O47 O 0.49051 0.05689 0.59881 1.00000
  O48 O 0.66087 0.50579 0.69147 1.00000

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