Mn4SiTeBr2O7

Alexandria ALEX

Alex-ID: agm003239652 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Mn4SiTeBr2O7

Alex-ID

agm003239652

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

485.13

Å³

晶胞参数 a

5.5915

晶胞参数 b

6.6013

晶胞参数 c

13.1641

α 角

90.00

β 角

93.23

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mn4SiTeBr2O7

8.00 · 26.7%

2.00 · 6.7%

4.00 · 13.3%

14.00 · 46.7%

能量与稳定性

凸包上方能量

0.0081

eV/atom

形成能

-2.0044

eV/atom

校正后总能量

-226.7257

原始总能量

-203.4468

电子结构

间接带隙

2.5675

直接带隙

2.5727

费米能级态密度

0.0000

总磁矩

39.9956

μB

其他信息

原型 ID

ABC2D4E7_3_spg11

分解产物

Mn2SiO4 Mn2TeBr2O3

计算时间

2021-12-16 05:24:52.703167

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: agm003239652).

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 agm003239652
data_agm003239652
_cell_length_a     5.59154
_cell_length_b     6.60129
_cell_length_c     13.16415
_cell_angle_alpha  90.00416
_cell_angle_beta   93.22944
_cell_angle_gamma  89.99797
_cell_volume       485.13496
_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
  Mn1 Mn 0.14999 0.74993 0.33701 1.00000
  Mn2 Mn 0.85001 0.25007 0.66299 1.00000
  Mn3 Mn 0.35354 0.50262 0.63369 1.00000
  Mn4 Mn 0.64647 0.49738 0.36631 1.00000
  Mn5 Mn 0.96197 0.24993 0.17698 1.00000
  Mn6 Mn 0.03803 0.75007 0.82302 1.00000
  Mn7 Mn 0.64644 0.00254 0.36628 1.00000
  Mn8 Mn 0.35356 0.99746 0.63372 1.00000
  Si1 Si 0.15596 0.24996 0.43846 1.00000
  Si2 Si 0.84404 0.75004 0.56154 1.00000
  Te1 Te 0.70885 0.74991 0.15638 1.00000
  Te2 Te 0.29115 0.25009 0.84362 1.00000
  Br1 Br 0.43003 0.24986 0.17864 1.00000
  Br2 Br 0.56997 0.75014 0.82136 1.00000
  Br3 Br 0.85181 0.25004 0.98227 1.00000
  Br4 Br 0.14819 0.74996 0.01773 1.00000
  O1 O 0.49301 0.74990 0.26742 1.00000
  O2 O 0.50699 0.25010 0.73258 1.00000
  O3 O 0.15428 0.25000 0.56538 1.00000
  O4 O 0.84572 0.75000 0.43462 1.00000
  O5 O 0.87814 0.24996 0.38808 1.00000
  O6 O 0.12186 0.75004 0.61192 1.00000
  O7 O 0.29380 0.03907 0.40770 1.00000
  O8 O 0.70618 0.53918 0.59229 1.00000
  O9 O 0.70620 0.96093 0.59230 1.00000
  O10 O 0.29382 0.46082 0.40771 1.00000
  O11 O 0.89844 0.95221 0.22888 1.00000
  O12 O 0.10152 0.45233 0.77111 1.00000
  O13 O 0.10156 0.04779 0.77112 1.00000
  O14 O 0.89848 0.54767 0.22889 1.00000

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