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La2PmPrMg4

Alexandria ALEX

Alex-ID: agm042249692 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2PmPrMg4
Alex-ID
agm042249692
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.89
ų
Cell a
9.6179
Å
Cell b
9.6179
Å
Cell c
9.6179
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmPrMg4
La
2.00 · 25.0%
Pm
1.00 · 12.5%
Pr
1.00 · 12.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-26.6665
eV
Raw total energy
-26.6665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
9.6849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LaPmMg2 LaPrMg2

Computed at

2024-12-28 04:32:25

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: agm042249692).

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 agm042249692
data_agm042249692
_cell_length_a     9.61794
_cell_length_b     9.61794
_cell_length_c     9.61794
_cell_angle_alpha  33.53777
_cell_angle_beta   33.53777
_cell_angle_gamma  33.53777
_cell_volume       241.89061
_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 0.24951 0.24951 0.24951 1.00000
  La2 La 0.75049 0.75049 0.75049 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.62466 0.62466 0.62466 1.00000
  Mg2 Mg 0.12538 0.12538 0.12538 1.00000
  Mg3 Mg 0.87462 0.87462 0.87462 1.00000
  Mg4 Mg 0.37534 0.37534 0.37534 1.00000
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