Er4Mg9Sn11

Alexandria ALEX

Alex-ID: agm005727770 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Er4Mg9Sn11

Alex-ID

agm005727770

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

595.94

Å³

晶胞参数 a

3.4242

晶胞参数 b

13.6743

晶胞参数 c

13.6743

α 角

111.45

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Er4Mg9Sn11

4.00 · 16.7%

9.00 · 37.5%

11.00 · 45.8%

能量与稳定性

凸包上方能量

0.1412

eV/atom

形成能

-0.2332

eV/atom

校正后总能量

-82.2298

原始总能量

-82.2298

电子结构

间接带隙

0.0000

直接带隙

0.0037

费米能级态密度

12.3269

总磁矩

0.0000

μB

其他信息

原型 ID

A4B9C11_7_spg65

分解产物

ErMgSn Mg2Sn ErSn2

计算时间

2023-07-11 03:55:45.748518

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: agm005727770).

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 agm005727770
data_agm005727770
_cell_length_a     3.42415
_cell_length_b     13.67434
_cell_length_c     13.67434
_cell_angle_alpha  111.44673
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       595.93990
_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
  Er1 Er 0.50000 0.58215 0.75604 1.00000
  Er2 Er 0.50000 0.41785 0.24396 1.00000
  Er3 Er 0.50000 0.75604 0.58215 1.00000
  Er4 Er 0.50000 0.24396 0.41785 1.00000
  Mg1 Mg 0.50000 0.61975 0.16664 1.00000
  Mg2 Mg 0.50000 0.38025 0.83336 1.00000
  Mg3 Mg 0.50000 0.16664 0.61975 1.00000
  Mg4 Mg 0.50000 0.83336 0.38025 1.00000
  Mg5 Mg 0.50000 0.79961 0.98658 1.00000
  Mg6 Mg 0.50000 0.20039 0.01342 1.00000
  Mg7 Mg 0.50000 0.98658 0.79961 1.00000
  Mg8 Mg 0.50000 0.01342 0.20039 1.00000
  Mg9 Mg 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.59158 0.95875 1.00000
  Sn2 Sn 0.00000 0.40842 0.04125 1.00000
  Sn3 Sn 0.00000 0.95875 0.59158 1.00000
  Sn4 Sn 0.00000 0.04125 0.40842 1.00000
  Sn5 Sn 0.00000 0.62193 0.37807 1.00000
  Sn6 Sn 0.00000 0.37807 0.62193 1.00000
  Sn7 Sn 0.00000 0.81670 0.18330 1.00000
  Sn8 Sn 0.00000 0.18330 0.81670 1.00000
  Sn9 Sn 0.00000 0.00000 0.00000 1.00000
  Sn10 Sn 0.00000 0.78862 0.78862 1.00000
  Sn11 Sn 0.00000 0.21138 0.21138 1.00000

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