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Ac2PmGa2

Alexandria ALEX

Alex-ID: agm005912902 · Space group: Immm (#71)

Basic Information

Formula
Ac2PmGa2
Alex-ID
agm005912902
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.37
ų
Cell a
4.7483
Å
Cell b
6.4572
Å
Cell c
6.4519
Å
α angle
64.14
°
β angle
68.41
°
γ angle
68.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmGa2
Ac
2.00 · 40.0%
Pm
1.00 · 20.0%
Ga
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.3973
eV/atom
Corrected total energy
-21.0124
eV
Raw total energy
-21.0124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3009
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C2_2031_spg12

Decomposition

PmGa Ac5Ga3 Ac

Computed at

2023-08-03 17:03:49.864877

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: agm005912902).

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 agm005912902
data_agm005912902
_cell_length_a     4.74834
_cell_length_b     6.45717
_cell_length_c     6.45189
_cell_angle_alpha  64.13982
_cell_angle_beta   68.40886
_cell_angle_gamma  68.42741
_cell_volume       160.36658
_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 0.69902 0.80051 0.30144 1.00000
  Ac2 Ac 0.30098 0.19949 0.69856 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00032 0.20565 0.29371 1.00000
  Ga2 Ga 0.99968 0.79435 0.70629 1.00000
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