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Ac2PaGaN5

Alexandria ALEX

Alex-ID: agm005161192 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2PaGaN5
Alex-ID
agm005161192
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
293.51
ų
Cell a
3.5959
Å
Cell b
7.5320
Å
Cell c
11.1594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PaGaN5
Ac
4.00 · 22.2%
Pa
2.00 · 11.1%
Ga
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-1.1798
eV/atom
Corrected total energy
-142.2510
eV
Raw total energy
-142.2510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.5381
Total magnetisation
0.8672
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac2GaN3 Ac(PaN2)3 AcN2 GaN

Computed at

2023-01-16 18:46:49.255360

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: agm005161192).

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 agm005161192
data_agm005161192
_cell_length_a     3.59590
_cell_length_b     7.53196
_cell_length_c     11.15943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.81038
_cell_volume       293.50657
_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
  Ac1 Ac 0.86773 0.73546 0.81999 1.00000
  Ac2 Ac 0.10315 0.20631 0.68222 1.00000
  Ac3 Ac 0.13227 0.26454 0.31999 1.00000
  Ac4 Ac 0.89685 0.79369 0.18222 1.00000
  Pa1 Pa 0.79863 0.59725 0.52279 1.00000
  Pa2 Pa 0.20137 0.40275 0.02279 1.00000
  Ga1 Ga 0.54295 0.08590 0.94051 1.00000
  Ga2 Ga 0.45705 0.91410 0.44051 1.00000
  N1 N 0.34854 0.69707 0.00609 1.00000
  N2 N 0.68349 0.36698 0.89257 1.00000
  N3 N 0.49219 0.98438 0.78301 1.00000
  N4 N 0.28629 0.57257 0.65090 1.00000
  N5 N 0.95674 0.91348 0.52590 1.00000
  N6 N 0.65146 0.30293 0.50609 1.00000
  N7 N 0.31651 0.63302 0.39257 1.00000
  N8 N 0.50781 0.01562 0.28301 1.00000
  N9 N 0.71371 0.42743 0.15090 1.00000
  N10 N 0.04326 0.08652 0.02590 1.00000
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