Ca2MnNb(SiO5)2

Alexandria ALEX

Alex-ID: agm011153751 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca2MnNb(SiO5)2

Alex-ID

agm011153751

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

196.56

Å³

晶胞参数 a

5.5424

晶胞参数 b

5.5395

晶胞参数 c

7.1900

α 角

104.58

β 角

102.17

γ 角

105.45

组成

元素组成（原子分数）

组成信息

化学式

Ca2MnNb(SiO5)2

2.00 · 12.5%

1.00 · 6.3%

2.00 · 12.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.0145

eV/atom

形成能

-3.1395

eV/atom

校正后总能量

-133.9039

原始总能量

-125.2001

电子结构

间接带隙

1.1965

直接带隙

1.2884

费米能级态密度

-0.0012

总磁矩

4.0000

μB

其他信息

原型 ID

ABC2D2E10_23_spg2

分解产物

CaMn6SiO12 CaNb2O6 CaSiO3 SiO2

计算时间

2024-12-31 13:51:28

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: agm011153751).

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

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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 agm011153751
data_agm011153751
_cell_length_a     5.54237
_cell_length_b     5.53949
_cell_length_c     7.19001
_cell_angle_alpha  104.58330
_cell_angle_beta   102.17248
_cell_angle_gamma  105.44930
_cell_volume       196.56341
_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 0.15198 0.83063 0.30433 1.00000
  Ca2 Ca 0.84802 0.16937 0.69567 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.19694 0.82110 0.74352 1.00000
  Si2 Si 0.80306 0.17890 0.25648 1.00000
  O1 O 0.59194 0.43683 0.75032 1.00000
  O2 O 0.40806 0.56317 0.24968 1.00000
  O3 O 0.92335 0.75551 0.57026 1.00000
  O4 O 0.75174 0.87980 0.10117 1.00000
  O5 O 0.07665 0.24449 0.42974 1.00000
  O6 O 0.24826 0.12020 0.89883 1.00000
  O7 O 0.80365 0.38439 0.12345 1.00000
  O8 O 0.42918 0.82924 0.63105 1.00000
  O9 O 0.19635 0.61561 0.87655 1.00000
  O10 O 0.57082 0.17076 0.36895 1.00000

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