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CaMg(PaN2)2

Alexandria ALEX

Alex-ID: agm004871017 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaMg(PaN2)2
Alex-ID
agm004871017
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
234.92
ų
Cell a
6.9352
Å
Cell b
6.9352
Å
Cell c
6.8873
Å
α angle
119.76
°
β angle
119.76
°
γ angle
90.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg(PaN2)2
Ca
2.00 · 12.5%
Mg
2.00 · 12.5%
Pa
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-1.4567
eV/atom
Corrected total energy
-132.1145
eV
Raw total energy
-132.1145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Pa2N3 Mg2PaN3 Ca2PaN3 Mg

Computed at

2023-01-27 21:48:23.255568

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: agm004871017).

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 agm004871017
data_agm004871017
_cell_length_a     6.93525
_cell_length_b     6.93516
_cell_length_c     6.88731
_cell_angle_alpha  119.76245
_cell_angle_beta   119.76317
_cell_angle_gamma  90.48401
_cell_volume       234.91824
_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 1.00000 0.50000 1.00000 1.00000
  Ca2 Ca 1.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.49999 0.50000 0.50000 1.00000
  Mg2 Mg 1.00000 0.00001 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.50000 0.50000 1.00000 1.00000
  N1 N 0.27686 0.76125 0.01913 1.00000
  N2 N 0.73875 0.22314 0.48087 1.00000
  N3 N 0.26126 0.77685 0.51913 1.00000
  N4 N 0.72315 0.23874 0.98087 1.00000
  N5 N 0.74203 0.75843 0.00519 1.00000
  N6 N 0.74157 0.75797 0.49482 1.00000
  N7 N 0.25843 0.24203 0.50518 1.00000
  N8 N 0.25797 0.24157 0.99482 1.00000
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