Ca4Mn3Fe(SiO3)8

Alexandria ALEX

Alex-ID: agm011027232 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ca4Mn3Fe(SiO3)8

Alex-ID

agm011027232

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

478.70

Å³

晶胞参数 a

6.8238

晶胞参数 b

6.8238

晶胞参数 c

10.7116

α 角

78.59

β 角

78.59

γ 角

85.08

组成

元素组成（原子分数）

组成信息

化学式

Ca4Mn3Fe(SiO3)8

4.00 · 10.0%

3.00 · 7.5%

1.00 · 2.5%

8.00 · 20.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0104

eV/atom

形成能

-3.0992

eV/atom

校正后总能量

-330.3278

原始总能量

-305.6973

电子结构

间接带隙

3.2499

直接带隙

3.2539

费米能级态密度

0.0000

总磁矩

19.1454

μB

其他信息

原型 ID

AB3C4D8E24_4_spg5

分解产物

MnFeSiO4 CaSiO3 CaMn4(SiO3)5 SiO2

计算时间

2024-08-24 23:54:18.858735

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: agm011027232).

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 agm011027232
data_agm011027232
_cell_length_a     6.82385
_cell_length_b     6.82385
_cell_length_c     10.71160
_cell_angle_alpha  78.58923
_cell_angle_beta   78.58923
_cell_angle_gamma  85.07631
_cell_volume       478.69557
_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
  Ca1 Ca 0.30019 0.69981 0.50000 1.00000
  Ca2 Ca 0.29884 0.70116 0.00000 1.00000
  Ca3 Ca 0.70389 0.30082 0.25193 1.00000
  Ca4 Ca 0.69918 0.29611 0.74807 1.00000
  Mn1 Mn 0.90325 0.09675 0.00000 1.00000
  Mn2 Mn 0.09493 0.90555 0.25086 1.00000
  Mn3 Mn 0.09445 0.90507 0.74914 1.00000
  Fe1 Fe 0.90563 0.09437 0.50000 1.00000
  Si1 Si 0.80481 0.61974 0.49485 1.00000
  Si2 Si 0.80373 0.62190 0.99534 1.00000
  Si3 Si 0.38026 0.19519 0.50515 1.00000
  Si4 Si 0.37810 0.19627 0.00466 1.00000
  Si5 Si 0.19730 0.37855 0.25601 1.00000
  Si6 Si 0.19427 0.37916 0.75495 1.00000
  Si7 Si 0.62084 0.80573 0.24505 1.00000
  Si8 Si 0.62145 0.80270 0.74399 1.00000
  O1 O 0.97091 0.78894 0.45513 1.00000
  O2 O 0.97293 0.78719 0.95237 1.00000
  O3 O 0.21106 0.02909 0.54487 1.00000
  O4 O 0.21281 0.02707 0.04763 1.00000
  O5 O 0.02830 0.21249 0.30131 1.00000
  O6 O 0.02514 0.21376 0.79728 1.00000
  O7 O 0.78624 0.97486 0.20272 1.00000
  O8 O 0.78751 0.97170 0.69869 1.00000
  O9 O 0.87890 0.39015 0.53659 1.00000
  O10 O 0.87800 0.39422 0.04112 1.00000
  O11 O 0.60985 0.12110 0.46341 1.00000
  O12 O 0.60578 0.12200 0.95888 1.00000
  O13 O 0.12177 0.60619 0.21192 1.00000
  O14 O 0.12036 0.60674 0.70903 1.00000
  O15 O 0.39326 0.87964 0.29097 1.00000
  O16 O 0.39381 0.87823 0.78808 1.00000
  O17 O 0.67039 0.63598 0.37649 1.00000
  O18 O 0.66928 0.63645 0.87706 1.00000
  O19 O 0.36355 0.33072 0.12294 1.00000
  O20 O 0.36402 0.32961 0.62351 1.00000
  O21 O 0.33595 0.36424 0.37236 1.00000
  O22 O 0.32877 0.36549 0.87305 1.00000
  O23 O 0.63576 0.66405 0.62764 1.00000
  O24 O 0.63451 0.67123 0.12695 1.00000

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