TiBi8Mo(IO8)2

Alexandria ALEX

Alex-ID: agm010444527 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

TiBi8Mo(IO8)2

Alex-ID

agm010444527

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

477.90

Å³

晶胞参数 a

15.5879

晶胞参数 b

15.5879

晶胞参数 c

5.5892

α 角

79.85

β 角

79.85

γ 角

20.96

组成

元素组成（原子分数）

组成信息

化学式

TiBi8Mo(IO8)2

1.00 · 3.6%

8.00 · 28.6%

1.00 · 3.6%

2.00 · 7.1%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0105

eV/atom

形成能

-1.8397

eV/atom

校正后总能量

-183.7177

原始总能量

-168.9500

电子结构

间接带隙

1.7593

直接带隙

1.7593

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8E16_1_spg44

分解产物

Bi14Mo5O36 TiBi2O5 BiIO Bi4I2O5

计算时间

2024-08-25 00:04:08.534752

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: agm010444527).

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 agm010444527
data_agm010444527
_cell_length_a     15.58785
_cell_length_b     15.58785
_cell_length_c     5.58924
_cell_angle_alpha  79.85093
_cell_angle_beta   79.85093
_cell_angle_gamma  20.95822
_cell_volume       477.90424
_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 0.39668 0.60332 0.00000 1.00000
  Bi1 Bi 0.56525 0.77680 0.81643 1.00000
  Bi2 Bi 0.22320 0.43475 0.18357 1.00000
  Bi3 Bi 0.71820 0.93948 0.66447 1.00000
  Bi4 Bi 0.06052 0.28180 0.33553 1.00000
  Bi5 Bi 0.03176 0.14003 0.92680 1.00000
  Bi6 Bi 0.85997 0.96824 0.07320 1.00000
  Bi7 Bi 0.34593 0.48195 0.61273 1.00000
  Bi8 Bi 0.51805 0.65407 0.38727 1.00000
  Mo1 Mo 0.86857 0.13143 0.50000 1.00000
  I1 I 0.13304 0.36648 0.75152 1.00000
  I2 I 0.63352 0.86696 0.24848 1.00000
  O1 O 0.36508 0.75326 0.03951 1.00000
  O2 O 0.24674 0.63492 0.96049 1.00000
  O3 O 0.74698 0.13281 0.66304 1.00000
  O4 O 0.86719 0.25302 0.33696 1.00000
  O5 O 0.50608 0.22507 0.39045 1.00000
  O6 O 0.77493 0.49392 0.60955 1.00000
  O7 O 0.27416 0.99306 0.61521 1.00000
  O8 O 0.00694 0.72584 0.38479 1.00000
  O9 O 0.76444 0.50996 0.11397 1.00000
  O10 O 0.49004 0.23556 0.88603 1.00000
  O11 O 0.99140 0.73481 0.89156 1.00000
  O12 O 0.26519 0.00860 0.10844 1.00000
  O13 O 0.05812 0.91052 0.28061 1.00000
  O14 O 0.08948 0.94188 0.71939 1.00000
  O15 O 0.60183 0.42931 0.73250 1.00000
  O16 O 0.57069 0.39817 0.26750 1.00000

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