MgSc4(Si2O7)2

Alexandria ALEX

Alex-ID: agm005245376 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

MgSc4(Si2O7)2

Alex-ID

agm005245376

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

249.70

Å³

晶胞参数 a

7.1526

晶胞参数 b

7.1526

晶胞参数 c

7.1526

α 角

128.40

β 角

113.30

γ 角

89.05

组成

元素组成（原子分数）

组成信息

化学式

MgSc4(Si2O7)2

1.00 · 4.3%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.4065

eV/atom

形成能

-3.1057

eV/atom

校正后总能量

-189.4594

原始总能量

-179.6273

电子结构

间接带隙

0.0000

直接带隙

0.0087

费米能级态密度

4.7751

总磁矩

1.1084

μB

其他信息

原型 ID

AB4C4D14_18_spg44

分解产物

Sc2Si2O7 Mg2SiO4 Sc2O3 Si

计算时间

2023-05-09 10:07:31.160623

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: agm005245376).

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 agm005245376
data_agm005245376
_cell_length_a     7.15256
_cell_length_b     7.15256
_cell_length_c     7.15256
_cell_angle_alpha  128.39946
_cell_angle_beta   113.29846
_cell_angle_gamma  89.04534
_cell_volume       249.69889
_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
  Mg1 Mg 0.92310 0.92310 0.00000 1.00000
  Sc1 Sc 0.22050 0.48125 0.73925 1.00000
  Sc2 Sc 0.74200 0.48125 0.26075 1.00000
  Sc3 Sc 0.25159 0.48816 0.23656 1.00000
  Sc4 Sc 0.25159 0.01503 0.76344 1.00000
  Si1 Si 0.68589 0.99067 0.69522 1.00000
  Si2 Si 0.29546 0.99067 0.30478 1.00000
  Si3 Si 0.70554 0.97209 0.26655 1.00000
  Si4 Si 0.70554 0.43899 0.73345 1.00000
  O1 O 0.68692 0.09332 0.98889 1.00000
  O2 O 0.44086 0.31529 0.53523 1.00000
  O3 O 0.10443 0.09332 0.40639 1.00000
  O4 O 0.11393 0.11393 0.00000 1.00000
  O5 O 0.72656 0.72656 0.00000 1.00000
  O6 O 0.68692 0.69803 0.59361 1.00000
  O7 O 0.44086 0.90563 0.12558 1.00000
  O8 O 0.78006 0.31529 0.87442 1.00000
  O9 O 0.41064 0.41064 0.00000 1.00000
  O10 O 0.11046 0.61046 0.50000 1.00000
  O11 O 0.10443 0.69803 0.01111 1.00000
  O12 O 0.79640 0.29640 0.50000 1.00000
  O13 O 0.41625 0.91625 0.50000 1.00000
  O14 O 0.78006 0.90563 0.46477 1.00000

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