Er(TmIr)3

Alexandria ALEX

Alex-ID: agm003545395 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Er(TmIr)3

Alex-ID

agm003545395

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

332.22

Å³

晶胞参数 a

7.1356

晶胞参数 b

7.1356

晶胞参数 c

6.9599

α 角

88.24

β 角

88.24

γ 角

110.14

组成

元素组成（原子分数）

组成信息

化学式

Er(TmIr)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.3158

eV/atom

形成能

-0.5778

eV/atom

校正后总能量

-97.2102

原始总能量

-97.2102

电子结构

间接带隙

0.0000

直接带隙

0.0555

费米能级态密度

6.5467

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_316_spg12

分解产物

Er5Ir3 ErTm2Ir3 Tm5Ir3

计算时间

2022-03-24 15:59:43.427239

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: agm003545395).

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 agm003545395
data_agm003545395
_cell_length_a     7.13564
_cell_length_b     7.13564
_cell_length_c     6.95988
_cell_angle_alpha  88.24059
_cell_angle_beta   88.24059
_cell_angle_gamma  110.14436
_cell_volume       332.22216
_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 0.72715 0.72715 0.86641 1.00000
  Er2 Er 0.27285 0.27285 0.13359 1.00000
  Tm1 Tm 0.63756 0.63756 0.35622 1.00000
  Tm2 Tm 0.14146 0.85854 0.50000 1.00000
  Tm3 Tm 0.85854 0.14146 0.50000 1.00000
  Tm4 Tm 0.23167 0.76833 0.00000 1.00000
  Tm5 Tm 0.76833 0.23167 0.00000 1.00000
  Tm6 Tm 0.36244 0.36244 0.64378 1.00000
  Ir1 Ir 0.93577 0.93577 0.18257 1.00000
  Ir2 Ir 0.81953 0.47068 0.64851 1.00000
  Ir3 Ir 0.47068 0.81953 0.64851 1.00000
  Ir4 Ir 0.18047 0.52932 0.35149 1.00000
  Ir5 Ir 0.52932 0.18047 0.35149 1.00000
  Ir6 Ir 0.06423 0.06423 0.81743 1.00000

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