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PmBeGa3

Alexandria ALEX

Alex-ID: agm005807890 · Space group: I4mm (#107)

Basic Information

Formula
PmBeGa3
Alex-ID
agm005807890
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
88.66
ų
Cell a
4.1592
Å
Cell b
4.1601
Å
Cell c
5.9036
Å
α angle
69.44
°
β angle
69.42
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBeGa3
Pm
1.00 · 20.0%
Be
1.00 · 20.0%
Ga
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.4420
eV/atom
Corrected total energy
-19.7747
eV
Raw total energy
-19.7747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
0.8801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

PmGa6 PmBe13 PmGa3

Computed at

2023-07-07 13:17:02.196911

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: agm005807890).

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 agm005807890
data_agm005807890
_cell_length_a     4.15920
_cell_length_b     4.16013
_cell_length_c     5.90363
_cell_angle_alpha  69.43524
_cell_angle_beta   69.42455
_cell_angle_gamma  89.93523
_cell_volume       88.66317
_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 0.40023 0.20382 0.90417 1.00000
  Be1 Be 0.02420 0.82748 0.65912 1.00000
  Ga1 Ga 0.64105 0.94622 0.42183 1.00000
  Ga2 Ga 0.14249 0.44428 0.42192 1.00000
  Ga3 Ga 0.79978 0.60338 0.10410 1.00000
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