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AcPr2Mg3

Alexandria ALEX

Alex-ID: agm033681303 · Space group: P-3m1 (#164)

Basic Information

Formula
AcPr2Mg3
Alex-ID
agm033681303
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
379.06
ų
Cell a
5.6282
Å
Cell b
5.6282
Å
Cell c
13.8180
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr2Mg3
Ac
2.00 · 16.7%
Pr
4.00 · 33.3%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.0965
eV/atom
Corrected total energy
-38.0781
eV
Raw total energy
-38.0780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

PrMg Ac AcMg2

Computed at

2025-04-15 06:47:55

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: agm033681303).

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 agm033681303
data_agm033681303
_cell_length_a     5.62815
_cell_length_b     5.62815
_cell_length_c     13.81803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       379.06063
_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 0.33333 0.66667 0.66817 1.00000
  Ac2 Ac 0.66667 0.33333 0.33183 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.33333 0.66667 0.16410 1.00000
  Pr3 Pr 0.66667 0.33333 0.83590 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.33333 0.66667 0.41594 1.00000
  Mg2 Mg 0.66667 0.33333 0.07900 1.00000
  Mg3 Mg 0.00000 0.00000 0.75591 1.00000
  Mg4 Mg 0.00000 0.00000 0.24409 1.00000
  Mg5 Mg 0.33333 0.66667 0.92100 1.00000
  Mg6 Mg 0.66667 0.33333 0.58406 1.00000
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