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AcPrGa

Alexandria ALEX

Alex-ID: agm003604348 · Space group: C2/m (#12)

Basic Information

Formula
AcPrGa
Alex-ID
agm003604348
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.49
ų
Cell a
3.7730
Å
Cell b
7.3894
Å
Cell c
7.4610
Å
α angle
104.46
°
β angle
104.59
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrGa
Ac
2.00 · 33.3%
Pr
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.2903
eV/atom
Corrected total energy
-25.5853
eV
Raw total energy
-25.5853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
7.1146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_233_spg12

Decomposition

PrGa Ac

Computed at

2022-03-06 21:43:14.055027

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: agm003604348).

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 agm003604348
data_agm003604348
_cell_length_a     3.77296
_cell_length_b     7.38943
_cell_length_c     7.46097
_cell_angle_alpha  104.46465
_cell_angle_beta   104.58539
_cell_angle_gamma  89.98174
_cell_volume       194.49232
_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 0.31213 0.49176 0.38653 1.00000
  Ac2 Ac 0.56571 0.61216 0.90232 1.00000
  Pr1 Pr 0.59077 0.13384 0.94752 1.00000
  Pr2 Pr 0.28705 0.97008 0.34132 1.00000
  Ga1 Ga 0.93692 0.25005 0.64116 1.00000
  Ga2 Ga 0.94091 0.85390 0.64767 1.00000
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