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Pm2Er(GaAg)2

Alexandria ALEX

Alex-ID: agm004550596 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Er(GaAg)2
Alex-ID
agm004550596
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.14
ų
Cell a
4.6125
Å
Cell b
4.6125
Å
Cell c
9.5064
Å
α angle
75.96
°
β angle
75.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er(GaAg)2
Pm
2.00 · 28.6%
Er
1.00 · 14.3%
Ga
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-0.3715
eV/atom
Corrected total energy
-28.4260
eV
Raw total energy
-28.4260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4606
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

PmGa ErAg2

Computed at

2022-06-22 03:22:12.258247

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: agm004550596).

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 agm004550596
data_agm004550596
_cell_length_a     4.61247
_cell_length_b     4.61247
_cell_length_c     9.50644
_cell_angle_alpha  75.96012
_cell_angle_beta   75.96012
_cell_angle_gamma  60.00000
_cell_volume       168.13977
_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
  Pm1 Pm 0.12453 0.12453 0.62641 1.00000
  Pm2 Pm 0.87547 0.87547 0.37359 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.73656 0.73656 0.79031 1.00000
  Ga2 Ga 0.26344 0.26344 0.20969 1.00000
  Ag1 Ag 0.60861 0.60861 0.17418 1.00000
  Ag2 Ag 0.39139 0.39139 0.82582 1.00000
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