ErTmN2

Alexandria ALEX

Alex-ID: agm080894851 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ErTmN2

Alex-ID

agm080894851

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

338.01

Å³

晶胞参数 a

5.9150

晶胞参数 b

7.6375

晶胞参数 c

8.3655

α 角

111.42

β 角

89.99

γ 角

104.97

组成

元素组成（原子分数）

组成信息

化学式

ErTmN2

6.00 · 25.0%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0006

eV/atom

形成能

-1.9930

eV/atom

校正后总能量

-197.4667

原始总能量

-197.4667

电子结构

间接带隙

0.1378

直接带隙

0.1378

费米能级态密度

0.5957

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_13678_spg1

分解产物

ErTm4N5 Er4TmN5

计算时间

2025-03-05 07:34:27

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: agm080894851).

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 agm080894851
data_agm080894851
_cell_length_a     5.91498
_cell_length_b     7.63754
_cell_length_c     8.36548
_cell_angle_alpha  111.42035
_cell_angle_beta   89.98949
_cell_angle_gamma  104.96564
_cell_volume       338.01341
_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 0.22250 0.60811 0.72444 1.00000
  Er2 Er 0.47304 0.85905 0.47475 1.00000
  Er3 Er 0.13929 0.85903 0.14141 1.00000
  Er4 Er 0.55606 0.60845 0.05770 1.00000
  Er5 Er 0.88919 0.60826 0.39132 1.00000
  Er6 Er 0.38944 0.10882 0.89129 1.00000
  Tm1 Tm 0.05590 0.10898 0.55805 1.00000
  Tm2 Tm 0.30586 0.35827 0.30802 1.00000
  Tm3 Tm 0.97252 0.35813 0.97447 1.00000
  Tm4 Tm 0.80613 0.85884 0.80801 1.00000
  Tm5 Tm 0.72300 0.10902 0.22470 1.00000
  Tm6 Tm 0.63943 0.35849 0.64104 1.00000
  N1 N 0.13825 0.85941 0.64151 1.00000
  N2 N 0.22227 0.60730 0.22410 1.00000
  N3 N 0.97234 0.35740 0.47418 1.00000
  N4 N 0.47433 0.85932 0.97479 1.00000
  N5 N 0.05485 0.10929 0.05811 1.00000
  N6 N 0.38975 0.11007 0.39163 1.00000
  N7 N 0.55611 0.60794 0.55809 1.00000
  N8 N 0.63954 0.35800 0.14149 1.00000
  N9 N 0.80650 0.86012 0.30840 1.00000
  N10 N 0.30541 0.35809 0.80728 1.00000
  N11 N 0.72422 0.10926 0.72472 1.00000
  N12 N 0.88867 0.60800 0.89051 1.00000

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