Ca2MnFe(SiO3)4

Alexandria ALEX

Alex-ID: agm011275889 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ca2MnFe(SiO3)4

Alex-ID

agm011275889

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

237.46

Å³

晶胞参数 a

6.8010

晶胞参数 b

6.8010

晶胞参数 c

5.3519

α 角

78.59

β 角

78.59

γ 角

84.57

组成

元素组成（原子分数）

组成信息

化学式

Ca2MnFe(SiO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0124

eV/atom

形成能

-3.0817

eV/atom

校正后总能量

-164.4611

原始总能量

-151.6197

电子结构

间接带隙

3.1750

直接带隙

3.2047

费米能级态密度

0.0000

总磁矩

9.0705

μB

其他信息

原型 ID

ABC2D4E12_5_spg5

分解产物

MnFeSiO4 CaSiO3 SiO2

计算时间

2024-07-24 05:22:11.569859

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: agm011275889).

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 agm011275889
data_agm011275889
_cell_length_a     6.80105
_cell_length_b     6.80105
_cell_length_c     5.35191
_cell_angle_alpha  78.58745
_cell_angle_beta   78.58745
_cell_angle_gamma  84.56605
_cell_volume       237.45835
_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 0.70121 0.29879 0.00000 1.00000
  Ca2 Ca 0.29858 0.70142 0.50000 1.00000
  Mn1 Mn 0.09338 0.90662 0.00000 1.00000
  Fe1 Fe 0.90296 0.09704 0.50000 1.00000
  Si1 Si 0.19588 0.37873 0.01083 1.00000
  Si2 Si 0.62127 0.80412 0.98917 1.00000
  Si3 Si 0.80516 0.62010 0.49031 1.00000
  Si4 Si 0.37990 0.19484 0.50969 1.00000
  O1 O 0.12052 0.60751 0.92030 1.00000
  O2 O 0.39249 0.87948 0.07970 1.00000
  O3 O 0.88361 0.39079 0.57724 1.00000
  O4 O 0.60921 0.11639 0.42276 1.00000
  O5 O 0.02631 0.21425 0.09920 1.00000
  O6 O 0.78575 0.97369 0.90080 1.00000
  O7 O 0.96908 0.79057 0.40822 1.00000
  O8 O 0.20943 0.03092 0.59178 1.00000
  O9 O 0.33409 0.36498 0.24460 1.00000
  O10 O 0.63502 0.66591 0.75540 1.00000
  O11 O 0.67070 0.63448 0.25346 1.00000
  O12 O 0.36552 0.32930 0.74654 1.00000

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