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La(Pm4Mg3)2

Alexandria ALEX

Alex-ID: agm003698705 · Space group: R-3 (#148)

Basic Information

Formula
La(Pm4Mg3)2
Alex-ID
agm003698705
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
496.03
ų
Cell a
9.3115
Å
Cell b
9.3115
Å
Cell c
8.5170
Å
α angle
56.86
°
β angle
56.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pm4Mg3)2
La
1.00 · 6.7%
Pm
8.00 · 53.3%
Mg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2435
eV/atom
Formation energy
0.1561
eV/atom
Corrected total energy
-50.1588
eV
Raw total energy
-50.1588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5092
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

LaPm5Mg6 Pm

Computed at

2022-04-13 12:32:12.275284

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: agm003698705).

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 agm003698705
data_agm003698705
_cell_length_a     9.31153
_cell_length_b     9.31153
_cell_length_c     8.51701
_cell_angle_alpha  56.86298
_cell_angle_beta   56.86298
_cell_angle_gamma  60.00000
_cell_volume       496.02658
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.55267 0.21211 0.35628 1.00000
  Pm2 Pm 0.78789 0.12107 0.64372 1.00000
  Pm3 Pm 0.12107 0.44733 0.64372 1.00000
  Pm4 Pm 0.66655 0.66655 0.00034 1.00000
  Pm5 Pm 0.33345 0.33345 0.99966 1.00000
  Pm6 Pm 0.87893 0.55267 0.35628 1.00000
  Pm7 Pm 0.21211 0.87893 0.35628 1.00000
  Pm8 Pm 0.44733 0.78789 0.64372 1.00000
  Mg1 Mg 0.38446 0.04637 0.85945 1.00000
  Mg2 Mg 0.95363 0.29028 0.14055 1.00000
  Mg3 Mg 0.29028 0.61554 0.14055 1.00000
  Mg4 Mg 0.70972 0.38446 0.85945 1.00000
  Mg5 Mg 0.04637 0.70972 0.85945 1.00000
  Mg6 Mg 0.61554 0.95363 0.14055 1.00000
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