Er5(MnC3)2

Alexandria ALEX

Alex-ID: agm005656279 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Er5(MnC3)2

Alex-ID

agm005656279

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

368.28

Å³

晶胞参数 a

3.3626

晶胞参数 b

9.5958

晶胞参数 c

11.4137

α 角

90.00

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

Er5(MnC3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.3152

eV/atom

形成能

-0.0578

eV/atom

校正后总能量

-194.4959

原始总能量

-194.4959

电子结构

间接带隙

0.0000

直接带隙

0.0434

费米能级态密度

10.9890

总磁矩

5.3937

μB

其他信息

原型 ID

A2B5C6_72_spg55

分解产物

Er12(MnC3)5 Er2MnC2 Er2C

计算时间

2023-06-19 15:58:41.572879

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: agm005656279).

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 agm005656279
data_agm005656279
_cell_length_a     3.36258
_cell_length_b     9.59583
_cell_length_c     11.41365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.28137
_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 0.33360 0.48617 1.00000
  Er2 Er 0.50000 0.66640 0.51383 1.00000
  Er3 Er 0.50000 0.83360 0.01383 1.00000
  Er4 Er 0.50000 0.16640 0.98617 1.00000
  Er5 Er 0.50000 0.58721 0.25074 1.00000
  Er6 Er 0.50000 0.41279 0.74926 1.00000
  Er7 Er 0.50000 0.08721 0.24926 1.00000
  Er8 Er 0.50000 0.91279 0.75074 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.33478 0.27637 1.00000
  Mn2 Mn 0.00000 0.66522 0.72363 1.00000
  Mn3 Mn 0.00000 0.83478 0.22363 1.00000
  Mn4 Mn 0.00000 0.16522 0.77637 1.00000
  C1 C 0.00000 0.17413 0.39426 1.00000
  C2 C 0.00000 0.82587 0.60574 1.00000
  C3 C 0.00000 0.67413 0.10574 1.00000
  C4 C 0.00000 0.32587 0.89426 1.00000
  C5 C 0.50000 0.33571 0.19368 1.00000
  C6 C 0.50000 0.66429 0.80632 1.00000
  C7 C 0.50000 0.83571 0.30632 1.00000
  C8 C 0.50000 0.16429 0.69368 1.00000
  C9 C 0.00000 0.48843 0.37833 1.00000
  C10 C 0.00000 0.51157 0.62167 1.00000
  C11 C 0.00000 0.98843 0.12167 1.00000
  C12 C 0.00000 0.01157 0.87833 1.00000

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