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Ca2Mg2PaN4

Alexandria ALEX

Alex-ID: agm004561003 · 空间群: C2/m (#12)

基础信息

化学式
Ca2Mg2PaN4
Alex-ID
agm004561003
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
140.22
ų
晶胞参数 a
3.5143
Å
晶胞参数 b
8.3241
Å
晶胞参数 c
7.1686
Å
α 角
134.59
°
β 角
104.19
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Mg2PaN4
Ca
2.00 · 22.2%
Mg
2.00 · 22.2%
Pa
1.00 · 11.1%
N
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0411
eV/atom
形成能
-1.3091
eV/atom
校正后总能量
-60.2833
eV
原始总能量
-60.2833
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
1.9284
总磁矩
0.0018
μB

其他信息

原型 ID

AB2C2D4_337_spg12

分解产物

Mg3N2 Ca2PaN3 Mg

计算时间

2022-06-19 18:09:12.317497

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: agm004561003).

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 agm004561003
data_agm004561003
_cell_length_a     3.51426
_cell_length_b     8.32410
_cell_length_c     7.16859
_cell_angle_alpha  134.58766
_cell_angle_beta   104.18861
_cell_angle_gamma  90.00000
_cell_volume       140.22139
_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
  Ca1 Ca 0.18205 0.58512 0.36411 1.00000
  Ca2 Ca 0.81795 0.41488 0.63589 1.00000
  Mg1 Mg 0.63106 0.87609 0.26211 1.00000
  Mg2 Mg 0.36894 0.12391 0.73789 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  N1 N 0.20466 0.10509 0.40933 1.00000
  N2 N 0.79534 0.89491 0.59067 1.00000
  N3 N 0.42098 0.74320 0.84197 1.00000
  N4 N 0.57902 0.25680 0.15803 1.00000
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