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Mn16Si8HO32

Alexandria ALEX

Alex-ID: agm006734603 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Mn16Si8HO32
Alex-ID
agm006734603
元素数
4
位点数
57
空间群
P1 (#1)
晶系
triclinic
体积
687.67
ų
晶胞参数 a
6.4026
Å
晶胞参数 b
9.9246
Å
晶胞参数 c
10.8257
Å
α 角
90.41
°
β 角
91.06
°
γ 角
90.95
°

组成

元素组成（原子分数）
组成信息
化学式
Mn16Si8HO32
Mn
16.00 · 28.1%
Si
8.00 · 14.0%
H
1.00 · 1.8%
O
32.00 · 56.1%

能量与稳定性

凸包上方能量
0.0391
eV/atom
形成能
-2.5087
eV/atom
校正后总能量
-494.9959
eV
原始总能量
-445.6290
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
2.2608
总磁矩
80.2047
μB

其他信息

原型 ID

AB8C16D32_2_spg1

分解产物

H4O Mn2SiO4 Mn4H3 SiO2

计算时间

2024-11-15 02:13:46.384217

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: agm006734603).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006734603
data_agm006734603
_cell_length_a     6.40262
_cell_length_b     9.92458
_cell_length_c     10.82569
_cell_angle_alpha  90.41246
_cell_angle_beta   91.06244
_cell_angle_gamma  90.95198
_cell_volume       687.66760
_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 0.01276 0.99970 0.99613 1.00000
  Mn2 Mn 0.99734 0.24637 0.50355 1.00000
  Mn3 Mn 0.50746 0.99556 0.99142 1.00000
  Mn4 Mn 0.50198 0.24079 0.51730 1.00000
  Mn5 Mn 0.21270 0.50767 0.27609 1.00000
  Mn6 Mn 0.79283 0.22904 0.20668 1.00000
  Mn7 Mn 0.75141 0.00211 0.71996 1.00000
  Mn8 Mn 0.24832 0.25537 0.78405 1.00000
  Mn9 Mn 0.00321 0.50205 0.99331 1.00000
  Mn10 Mn 0.98898 0.74779 0.50308 1.00000
  Mn11 Mn 0.50380 0.50071 0.00115 1.00000
  Mn12 Mn 0.48970 0.74938 0.49744 1.00000
  Mn13 Mn 0.24740 0.99192 0.28460 1.00000
  Mn14 Mn 0.75077 0.74796 0.21699 1.00000
  Mn15 Mn 0.74408 0.50595 0.71874 1.00000
  Mn16 Mn 0.25047 0.75340 0.77887 1.00000
  Si1 Si 0.26771 0.22026 0.10092 1.00000
  Si2 Si 0.73749 0.46163 0.40139 1.00000
  Si3 Si 0.75234 0.28551 0.90162 1.00000
  Si4 Si 0.24495 0.03223 0.60001 1.00000
  Si5 Si 0.25704 0.71723 0.09362 1.00000
  Si6 Si 0.74526 0.96340 0.40482 1.00000
  Si7 Si 0.75495 0.78478 0.90212 1.00000
  Si8 Si 0.24292 0.53366 0.59543 1.00000
  H1 H 0.49492 0.31705 0.28245 1.00000
  O1 O 0.24512 0.38477 0.09497 1.00000
  O2 O 0.74935 0.12925 0.40919 1.00000
  O3 O 0.75688 0.11990 0.90635 1.00000
  O4 O 0.24503 0.36803 0.59402 1.00000
  O5 O 0.24646 0.10244 0.45913 1.00000
  O6 O 0.75466 0.35486 0.04378 1.00000
  O7 O 0.74383 0.39306 0.54093 1.00000
  O8 O 0.27653 0.14756 0.96145 1.00000
  O9 O 0.06727 0.13735 0.16321 1.00000
  O10 O 0.92674 0.39120 0.32470 1.00000
  O11 O 0.54633 0.35498 0.83325 1.00000
  O12 O 0.45510 0.10134 0.66956 1.00000
  O13 O 0.95998 0.35469 0.83553 1.00000
  O14 O 0.04273 0.10353 0.66691 1.00000
  O15 O 0.47010 0.17697 0.18762 1.00000
  O16 O 0.50328 0.39675 0.34188 1.00000
  O17 O 0.26248 0.88297 0.09235 1.00000
  O18 O 0.73537 0.62547 0.40256 1.00000
  O19 O 0.75062 0.61943 0.90405 1.00000
  O20 O 0.24352 0.86708 0.59498 1.00000
  O21 O 0.23334 0.60202 0.45351 1.00000
  O22 O 0.75626 0.85590 0.04344 1.00000
  O23 O 0.74596 0.89294 0.54563 1.00000
  O24 O 0.25432 0.64635 0.95244 1.00000
  O25 O 0.04553 0.65084 0.15949 1.00000
  O26 O 0.94906 0.89379 0.33724 1.00000
  O27 O 0.54823 0.85339 0.83349 1.00000
  O28 O 0.45489 0.60515 0.65938 1.00000
  O29 O 0.96207 0.85475 0.83636 1.00000
  O30 O 0.03940 0.60242 0.66339 1.00000
  O31 O 0.45954 0.64543 0.16272 1.00000
  O32 O 0.53490 0.89392 0.33698 1.00000
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