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Er4Tl2N

Alexandria ALEX

Alex-ID: agm003444451 · 空间群: P2_1/m (#11)

基础信息

化学式
Er4Tl2N
Alex-ID
agm003444451
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
368.48
ų
晶胞参数 a
6.4174
Å
晶胞参数 b
6.8412
Å
晶胞参数 c
8.8870
Å
α 角
90.00
°
β 角
109.19
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er4Tl2N
Er
8.00 · 57.1%
Tl
4.00 · 28.6%
N
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1215
eV/atom
形成能
-0.7031
eV/atom
校正后总能量
-71.7166
eV
原始总能量
-71.7166
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.3365
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1015_spg11

分解产物

ErTl Er3TlN

计算时间

2022-02-28 22:48:20.883027

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: agm003444451).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003444451
data_agm003444451
_cell_length_a     6.41736
_cell_length_b     6.84124
_cell_length_c     8.88696
_cell_angle_alpha  90.00000
_cell_angle_beta   109.18917
_cell_angle_gamma  90.00000
_cell_volume       368.48364
_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 0.53290 0.50481 0.27957 1.00000
  Er2 Er 0.14865 0.75000 0.95328 1.00000
  Er3 Er 0.85135 0.25000 0.04672 1.00000
  Er4 Er 0.53290 0.99519 0.27957 1.00000
  Er5 Er 0.91803 0.25000 0.65226 1.00000
  Er6 Er 0.46710 0.00481 0.72043 1.00000
  Er7 Er 0.46710 0.49519 0.72043 1.00000
  Er8 Er 0.08197 0.75000 0.34774 1.00000
  Tl1 Tl 0.70022 0.75000 0.02271 1.00000
  Tl2 Tl 0.29978 0.25000 0.97729 1.00000
  Tl3 Tl 0.18282 0.25000 0.40695 1.00000
  Tl4 Tl 0.81718 0.75000 0.59305 1.00000
  N1 N 0.30553 0.75000 0.20903 1.00000
  N2 N 0.69447 0.25000 0.79097 1.00000
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