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La4Pr2Mg

Alexandria ALEX

Alex-ID: agm003449130 · Space group: Imma (#74)

Basic Information

Formula
La4Pr2Mg
Alex-ID
agm003449130
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
507.07
ų
Cell a
6.9693
Å
Cell b
9.2200
Å
Cell c
9.2200
Å
α angle
79.08
°
β angle
67.79
°
γ angle
67.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr2Mg
La
8.00 · 57.1%
Pr
4.00 · 28.6%
Mg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
0.1433
eV/atom
Corrected total energy
-59.7383
eV
Raw total energy
-59.7383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.5860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_950_spg74

Decomposition

La5Pr LaPrMg2 La2Pr

Computed at

2022-02-28 21:02:13.909808

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: agm003449130).

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 agm003449130
data_agm003449130
_cell_length_a     6.96929
_cell_length_b     9.22001
_cell_length_c     9.22001
_cell_angle_alpha  79.07637
_cell_angle_beta   67.79364
_cell_angle_gamma  67.79364
_cell_volume       507.07021
_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 0.15326 0.36044 0.33303 1.00000
  La2 La 0.15326 0.83303 0.86044 1.00000
  La3 La 0.22980 0.24151 0.74151 1.00000
  La4 La 0.78718 0.24151 0.74151 1.00000
  La5 La 0.21282 0.75849 0.25849 1.00000
  La6 La 0.84674 0.16697 0.13956 1.00000
  La7 La 0.77020 0.75849 0.25849 1.00000
  La8 La 0.84674 0.63956 0.66697 1.00000
  Pr1 Pr 0.28312 0.96688 0.46688 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.71688 0.03312 0.53312 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
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