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Ce4Pm2As3N2

Alexandria ALEX

Alex-ID: agm004490751 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ce4Pm2As3N2
Alex-ID
agm004490751
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
260.08
ų
晶胞参数 a
4.5886
Å
晶胞参数 b
4.5886
Å
晶胞参数 c
12.7713
Å
α 角
100.35
°
β 角
100.35
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce4Pm2As3N2
Ce
4.00 · 36.4%
Pm
2.00 · 18.2%
As
3.00 · 27.3%
N
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1461
eV/atom
形成能
-1.2893
eV/atom
校正后总能量
-77.2722
eV
原始总能量
-77.2722
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
20.2376
总磁矩
2.8079
μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

Ce2PmAs3 CePm2As3 CePmAs CeN

计算时间

2022-06-18 02:44:50.902231

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: agm004490751).

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 agm004490751
data_agm004490751
_cell_length_a     4.58861
_cell_length_b     4.58861
_cell_length_c     12.77126
_cell_angle_alpha  100.34913
_cell_angle_beta   100.34913
_cell_angle_gamma  90.00000
_cell_volume       260.07988
_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 0.41866 0.91866 0.83733 1.00000
  Ce2 Ce 0.91866 0.41866 0.83733 1.00000
  Ce3 Ce 0.08134 0.58134 0.16267 1.00000
  Ce4 Ce 0.58134 0.08134 0.16267 1.00000
  Pm1 Pm 0.30033 0.30033 0.60067 1.00000
  Pm2 Pm 0.69967 0.69967 0.39933 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.17563 0.17563 0.35127 1.00000
  As3 As 0.82437 0.82437 0.64873 1.00000
  N1 N 0.39694 0.39694 0.79387 1.00000
  N2 N 0.60306 0.60306 0.20613 1.00000
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