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Ac3Pr2Ge3

Alexandria ALEX

Alex-ID: agm009176902 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ac3Pr2Ge3
Alex-ID
agm009176902
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
514.79
ų
Cell a
9.2592
Å
Cell b
9.2592
Å
Cell c
6.9334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr2Ge3
Ac
6.00 · 37.5%
Pr
4.00 · 25.0%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.6147
eV/atom
Corrected total energy
-81.3259
eV
Raw total energy
-81.3259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1375
Total magnetisation
0.0063
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

Pr4Ge3 Ac4Ge3 Ac

Computed at

2024-05-11 07:59:56.480963

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: agm009176902).

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 agm009176902
data_agm009176902
_cell_length_a     9.25920
_cell_length_b     9.25920
_cell_length_c     6.93344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       514.78555
_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 0.25227 0.25227 0.75000 1.00000
  Ac2 Ac 0.00000 0.74773 0.75000 1.00000
  Ac3 Ac 0.74773 0.00000 0.75000 1.00000
  Ac4 Ac 0.74773 0.74773 0.25000 1.00000
  Ac5 Ac 0.00000 0.25227 0.25000 1.00000
  Ac6 Ac 0.25227 0.00000 0.25000 1.00000
  Pr1 Pr 0.66667 0.33333 0.00000 1.00000
  Pr2 Pr 0.33333 0.66667 0.50000 1.00000
  Pr3 Pr 0.33333 0.66667 0.00000 1.00000
  Pr4 Pr 0.66667 0.33333 0.50000 1.00000
  Ge1 Ge 0.60399 0.60399 0.75000 1.00000
  Ge2 Ge 0.00000 0.39601 0.75000 1.00000
  Ge3 Ge 0.39601 0.00000 0.75000 1.00000
  Ge4 Ge 0.39601 0.39601 0.25000 1.00000
  Ge5 Ge 0.00000 0.60399 0.25000 1.00000
  Ge6 Ge 0.60399 0.00000 0.25000 1.00000
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