Sr8Mn3Nb5O24

Alexandria ALEX

Alex-ID: agm010675428 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr8Mn3Nb5O24

Alex-ID

agm010675428

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

541.10

Å³

晶胞参数 a

8.1399

晶胞参数 b

8.1063

晶胞参数 c

8.2005

α 角

90.17

β 角

90.07

γ 角

90.05

组成

元素组成（原子分数）

组成信息

化学式

Sr8Mn3Nb5O24

8.00 · 20.0%

3.00 · 7.5%

5.00 · 12.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0385

eV/atom

形成能

-3.0546

eV/atom

校正后总能量

-332.5545

原始总能量

-310.6570

电子结构

间接带隙

0.4509

直接带隙

0.6056

费米能级态密度

0.3923

总磁矩

1.9500

μB

其他信息

原型 ID

A3B5C8D24_0_spg123

分解产物

Sr2MnNbO6 Sr5Nb4O15 Sr4Nb2O9 MnO

计算时间

2024-07-29 13:47:17.247322

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: agm010675428).

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 agm010675428
data_agm010675428
_cell_length_a     8.13993
_cell_length_b     8.10628
_cell_length_c     8.20047
_cell_angle_alpha  90.17178
_cell_angle_beta   90.06999
_cell_angle_gamma  90.04596
_cell_volume       541.10108
_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
  Sr1 Sr 0.76106 0.76220 0.77884 1.00000
  Sr2 Sr 0.23973 0.75289 0.77933 1.00000
  Sr3 Sr 0.76837 0.76846 0.21807 1.00000
  Sr4 Sr 0.23677 0.76676 0.22072 1.00000
  Sr5 Sr 0.74952 0.23016 0.22986 1.00000
  Sr6 Sr 0.74185 0.24062 0.78594 1.00000
  Sr7 Sr 0.23353 0.24186 0.78882 1.00000
  Sr8 Sr 0.22254 0.24436 0.22689 1.00000
  Mn1 Mn 0.00001 0.99889 0.99925 1.00000
  Mn2 Mn 0.49824 0.00142 0.99994 1.00000
  Mn3 Mn 0.99750 0.49704 0.99910 1.00000
  Nb1 Nb 0.50435 0.50613 0.01986 1.00000
  Nb2 Nb 0.99259 0.01243 0.50496 1.00000
  Nb3 Nb 0.49074 0.98171 0.50184 1.00000
  Nb4 Nb 0.98072 0.50696 0.50142 1.00000
  Nb5 Nb 0.48234 0.48814 0.50483 1.00000
  O1 O 0.01742 0.97621 0.73946 1.00000
  O2 O 0.48864 0.05194 0.72877 1.00000
  O3 O 0.04716 0.51043 0.72980 1.00000
  O4 O 0.46256 0.46639 0.73578 1.00000
  O5 O 0.99225 0.01005 0.26230 1.00000
  O6 O 0.52960 0.97272 0.26668 1.00000
  O7 O 0.97730 0.46620 0.26637 1.00000
  O8 O 0.54597 0.54141 0.25270 1.00000
  O9 O 0.00827 0.75787 0.01340 1.00000
  O10 O 0.48933 0.74215 0.96016 1.00000
  O11 O 0.98822 0.23680 0.98639 1.00000
  O12 O 0.51433 0.26359 0.02594 1.00000
  O13 O 0.95746 0.74638 0.48290 1.00000
  O14 O 0.53965 0.75109 0.54184 1.00000
  O15 O 0.05002 0.24473 0.51623 1.00000
  O16 O 0.46857 0.25824 0.44960 1.00000
  O17 O 0.75695 0.99070 0.98778 1.00000
  O18 O 0.24346 0.00907 0.01465 1.00000
  O19 O 0.73895 0.51155 0.95507 1.00000
  O20 O 0.26277 0.49300 0.02968 1.00000
  O21 O 0.75668 0.04216 0.51638 1.00000
  O22 O 0.25368 0.95394 0.48482 1.00000
  O23 O 0.75141 0.45930 0.53516 1.00000
  O24 O 0.25953 0.54402 0.45845 1.00000

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