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La3PmGa

Alexandria ALEX

Alex-ID: agm005834962 · Space group: C2/m (#12)

Basic Information

Formula
La3PmGa
Alex-ID
agm005834962
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.10
ų
Cell a
3.7290
Å
Cell b
9.2971
Å
Cell c
9.7333
Å
α angle
103.96
°
β angle
100.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PmGa
La
6.00 · 60.0%
Pm
2.00 · 20.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.2097
eV/atom
Corrected total energy
-47.2216
eV
Raw total energy
-47.2216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
13.3686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1382_spg12

Decomposition

LaPm La2Ga

Computed at

2023-07-07 17:08:59.461569

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: agm005834962).

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 agm005834962
data_agm005834962
_cell_length_a     3.72898
_cell_length_b     9.29705
_cell_length_c     9.73326
_cell_angle_alpha  103.96251
_cell_angle_beta   100.98098
_cell_angle_gamma  89.99036
_cell_volume       321.10024
_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
  La1 La 0.61925 0.95152 0.49541 1.00000
  La2 La 0.21103 0.27315 0.67999 1.00000
  La3 La 0.41472 0.43948 0.08888 1.00000
  La4 La 0.22815 0.74491 0.71396 1.00000
  La5 La 0.41541 0.78512 0.08647 1.00000
  La6 La 0.60291 0.47970 0.46129 1.00000
  Pm1 Pm 0.82314 0.07792 0.90784 1.00000
  Pm2 Pm 0.00722 0.14666 0.26753 1.00000
  Ga1 Ga 0.03467 0.68791 0.32659 1.00000
  Ga2 Ga 0.79600 0.53677 0.84877 1.00000
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