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Ce2YGeN5

Alexandria ALEX

Alex-ID: agm005149249 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ce2YGeN5
Alex-ID
agm005149249
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
255.31
ų
晶胞参数 a
3.3423
Å
晶胞参数 b
8.1286
Å
晶胞参数 c
9.6026
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.86
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2YGeN5
Ce
4.00 · 22.2%
Y
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1204
eV/atom
形成能
-1.1934
eV/atom
校正后总能量
-146.9014
eV
原始总能量
-146.9014
eV

电子结构

间接带隙
0.8577
eV
直接带隙
0.8631
eV
费米能级态密度
-0.1477
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

Ce3N4 YN Ge3N4

计算时间

2023-01-16 19:19:27.165471

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: agm005149249).

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 agm005149249
data_agm005149249
_cell_length_a     3.34227
_cell_length_b     8.12856
_cell_length_c     9.60257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.86395
_cell_volume       255.30866
_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 0.88759 0.77518 0.79555 1.00000
  Ce2 Ce 0.10342 0.20684 0.67643 1.00000
  Ce3 Ce 0.11241 0.22482 0.29555 1.00000
  Ce4 Ce 0.89658 0.79316 0.17643 1.00000
  Y1 Y 0.78359 0.56717 0.50382 1.00000
  Y2 Y 0.21641 0.43283 0.00382 1.00000
  Ge1 Ge 0.55175 0.10350 0.95301 1.00000
  Ge2 Ge 0.44825 0.89650 0.45301 1.00000
  N1 N 0.36043 0.72086 0.01951 1.00000
  N2 N 0.65885 0.31771 0.86047 1.00000
  N3 N 0.49430 0.98861 0.78311 1.00000
  N4 N 0.31137 0.62274 0.68200 1.00000
  N5 N 0.96167 0.92334 0.55009 1.00000
  N6 N 0.63957 0.27914 0.51951 1.00000
  N7 N 0.34115 0.68229 0.36047 1.00000
  N8 N 0.50570 0.01139 0.28311 1.00000
  N9 N 0.68863 0.37726 0.18200 1.00000
  N10 N 0.03833 0.07666 0.05009 1.00000
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