Navigation

HEAS Data Platform · Materials Science Database

Ca2Pa(BeN2)2

Alexandria ALEX

Alex-ID: agm004560985 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pa(BeN2)2
Alex-ID
agm004560985
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.81
ų
Cell a
3.2217
Å
Cell b
6.6528
Å
Cell c
6.3579
Å
α angle
119.22
°
β angle
104.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pa(BeN2)2
Ca
2.00 · 22.2%
Pa
1.00 · 11.1%
Be
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2267
eV/atom
Formation energy
-1.2265
eV/atom
Corrected total energy
-63.8033
eV
Raw total energy
-63.8033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
2.4151
Total magnetisation
0.5756
μB

Additional Information

Prototype ID

AB2C2D4_25_spg12

Decomposition

Ca(BeN)2 Ca2PaN3 PaN

Computed at

2022-06-19 10:18:03.062841

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004560985).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004560985
data_agm004560985
_cell_length_a     3.22165
_cell_length_b     6.65281
_cell_length_c     6.35786
_cell_angle_alpha  119.21570
_cell_angle_beta   104.67642
_cell_angle_gamma  90.00000
_cell_volume       113.81213
_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 0.13146 0.59105 0.26293 1.00000
  Ca2 Ca 0.86854 0.40895 0.73707 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.67464 0.95988 0.34928 1.00000
  Be2 Be 0.32536 0.04012 0.65072 1.00000
  N1 N 0.21455 0.12869 0.42911 1.00000
  N2 N 0.78545 0.87131 0.57089 1.00000
  N3 N 0.51489 0.74885 0.02979 1.00000
  N4 N 0.48511 0.25115 0.97021 1.00000
Get direct link