K2Mn(Si2O5)3

Alexandria ALEX

Alex-ID: agm020273110 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2Mn(Si2O5)3

Alex-ID

agm020273110

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

323.42

Å³

晶胞参数 a

7.0729

晶胞参数 b

7.2617

晶胞参数 c

7.4822

α 角

99.61

β 角

105.41

γ 角

113.42

组成

元素组成（原子分数）

组成信息

化学式

K2Mn(Si2O5)3

2.00 · 8.3%

1.00 · 4.2%

6.00 · 25.0%

15.00 · 62.5%

能量与稳定性

凸包上方能量

0.0134

eV/atom

形成能

-2.9539

eV/atom

校正后总能量

-189.1791

原始总能量

-176.9639

电子结构

间接带隙

1.6993

直接带隙

1.7548

费米能级态密度

0.0000

总磁矩

3.0221

μB

其他信息

原型 ID

AB2C6D15_3_spg2

分解产物

KO4 KMn6O12 K2Si4O9 SiO2

计算时间

2025-01-22 23:55:25

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: agm020273110).

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 agm020273110
data_agm020273110
_cell_length_a     7.07295
_cell_length_b     7.26165
_cell_length_c     7.48224
_cell_angle_alpha  99.60581
_cell_angle_beta   105.41311
_cell_angle_gamma  113.42207
_cell_volume       323.41570
_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
  K1 K 0.28605 0.72325 0.82350 1.00000
  K2 K 0.71395 0.27675 0.17650 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.70227 0.80314 0.25137 1.00000
  Si2 Si 0.29773 0.19686 0.74863 1.00000
  Si3 Si 0.14591 0.83292 0.36497 1.00000
  Si4 Si 0.85409 0.16708 0.63503 1.00000
  Si5 Si 0.31607 0.49353 0.30977 1.00000
  Si6 Si 0.68393 0.50647 0.69023 1.00000
  O1 O 0.45220 0.60197 0.17464 1.00000
  O2 O 0.54780 0.39803 0.82536 1.00000
  O3 O 0.21790 0.64761 0.39043 1.00000
  O4 O 0.78210 0.35239 0.60957 1.00000
  O5 O 0.89241 0.73398 0.80829 1.00000
  O6 O 0.10759 0.26602 0.19171 1.00000
  O7 O 0.88214 0.72189 0.34223 1.00000
  O8 O 0.11786 0.27811 0.65777 1.00000
  O9 O 0.73969 0.89061 0.07221 1.00000
  O10 O 0.50000 0.50000 0.50000 1.00000
  O11 O 0.28842 0.01547 0.57792 1.00000
  O12 O 0.71158 0.98453 0.42208 1.00000
  O13 O 0.82531 0.08593 0.81794 1.00000
  O14 O 0.17469 0.91407 0.18206 1.00000
  O15 O 0.26031 0.10939 0.92779 1.00000

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