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Ca3(PaN2)2

Alexandria ALEX

Alex-ID: agm005690233 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(PaN2)2
Alex-ID
agm005690233
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.08
ų
Cell a
3.6013
Å
Cell b
6.2513
Å
Cell c
7.6555
Å
α angle
76.94
°
β angle
76.40
°
γ angle
73.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(PaN2)2
Ca
3.00 · 33.3%
Pa
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
-1.2852
eV/atom
Corrected total energy
-68.3802
eV
Raw total energy
-68.3802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.3173
Total magnetisation
1.1743
μB

Additional Information

Prototype ID

A2B3C4_992_spg12

Decomposition

Ca2PaN3 PaN Ca

Computed at

2023-06-27 18:51:21.277370

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: agm005690233).

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 agm005690233
data_agm005690233
_cell_length_a     3.60127
_cell_length_b     6.25132
_cell_length_c     7.65548
_cell_angle_alpha  76.94244
_cell_angle_beta   76.39606
_cell_angle_gamma  73.25931
_cell_volume       158.07742
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.20272 0.40022 0.19434 1.00000
  Ca3 Ca 0.79728 0.59978 0.80566 1.00000
  Pa1 Pa 0.59812 0.19130 0.61246 1.00000
  Pa2 Pa 0.40188 0.80870 0.38754 1.00000
  N1 N 0.79401 0.08049 0.33150 1.00000
  N2 N 0.20599 0.91951 0.66850 1.00000
  N3 N 0.41707 0.29278 0.87308 1.00000
  N4 N 0.58293 0.70722 0.12692 1.00000
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