CePa(PN3)2

Alexandria ALEX

Alex-ID: agm014309746 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CePa(PN3)2

Alex-ID

agm014309746

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

262.10

Å³

晶胞参数 a

7.0680

晶胞参数 b

7.0680

晶胞参数 c

5.3972

α 角

80.38

β 角

99.62

γ 角

91.45

组成

元素组成（原子分数）

组成信息

化学式

CePa(PN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0178

eV/atom

形成能

-1.2348

eV/atom

校正后总能量

-172.6301

原始总能量

-172.6301

电子结构

间接带隙

0.0000

直接带隙

0.0046

费米能级态密度

15.7659

总磁矩

2.0907

μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

Pa2PN5 Ce2PN4 P P3N5

计算时间

2025-01-26 12:14:49

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: agm014309746).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm014309746
data_agm014309746
_cell_length_a     7.06802
_cell_length_b     7.06802
_cell_length_c     5.39724
_cell_angle_alpha  80.38359
_cell_angle_beta   99.61641
_cell_angle_gamma  91.44772
_cell_volume       262.10381
_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 0.16238 0.16238 0.75000 1.00000
  Ce2 Ce 0.83762 0.83762 0.25000 1.00000
  Pa1 Pa 0.61404 0.61404 0.75000 1.00000
  Pa2 Pa 0.38596 0.38596 0.25000 1.00000
  P1 P 0.87018 0.29689 0.23341 1.00000
  P2 P 0.29689 0.87018 0.26659 1.00000
  P3 P 0.12982 0.70311 0.76659 1.00000
  P4 P 0.70311 0.12982 0.73341 1.00000
  N1 N 0.63771 0.91080 0.81759 1.00000
  N2 N 0.91080 0.63771 0.68241 1.00000
  N3 N 0.36229 0.08920 0.18241 1.00000
  N4 N 0.08920 0.36229 0.31759 1.00000
  N5 N 0.86713 0.17501 0.98702 1.00000
  N6 N 0.17501 0.86713 0.51298 1.00000
  N7 N 0.13287 0.82499 0.01298 1.00000
  N8 N 0.82499 0.13287 0.48702 1.00000
  N9 N 0.53276 0.29101 0.65797 1.00000
  N10 N 0.29101 0.53276 0.84203 1.00000
  N11 N 0.46724 0.70899 0.34203 1.00000
  N12 N 0.70899 0.46724 0.15797 1.00000

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