导航

HEAS Data Platform · 材料科学计算数据库

CeErTm2N4

Alexandria ALEX

Alex-ID: agm004848433 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
CeErTm2N4
Alex-ID
agm004848433
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
116.02
ų
晶胞参数 a
3.4518
Å
晶胞参数 b
5.9673
Å
晶胞参数 c
5.9678
Å
α 角
109.29
°
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
CeErTm2N4
Ce
1.00 · 12.5%
Er
1.00 · 12.5%
Tm
2.00 · 25.0%
N
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0213
eV/atom
形成能
-1.9008
eV/atom
校正后总能量
-66.4564
eV
原始总能量
-66.4564
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
3.3574
总磁矩
0.1455
μB

其他信息

原型 ID

ABC2D4_47_spg10

分解产物

ErTm4N5 Er4TmN5 CeN

计算时间

2022-07-18 03:50:09.071255

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: agm004848433).

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 agm004848433
data_agm004848433
_cell_length_a     3.45178
_cell_length_b     5.96725
_cell_length_c     5.96783
_cell_angle_alpha  109.29237
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.02064
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.25086 0.25150 1.00000
  N2 N 0.50000 0.74914 0.74850 1.00000
  N3 N 0.00000 0.24645 0.74505 1.00000
  N4 N 0.00000 0.75355 0.25495 1.00000
获取直接链接