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LaPr3Mg2

Alexandria ALEX

Alex-ID: agm035180940 · Space group: Cmmm (#65)

Basic Information

Formula
LaPr3Mg2
Alex-ID
agm035180940
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.53
ų
Cell a
9.2099
Å
Cell b
9.2099
Å
Cell c
3.8469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr3Mg2
La
1.00 · 16.7%
Pr
3.00 · 50.0%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.0162
eV/atom
Corrected total energy
-22.5656
eV
Raw total energy
-22.5656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
8.2073
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_5027_spg65

Decomposition

LaPrMg2 Pr

Computed at

2025-04-14 02:51:43

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: agm035180940).

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 agm035180940
data_agm035180940
_cell_length_a     9.20986
_cell_length_b     9.20986
_cell_length_c     3.84686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.62208
_cell_volume       193.52908
_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 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.17812 0.82188 0.00000 1.00000
  Pr3 Pr 0.82188 0.17812 0.00000 1.00000
  Mg1 Mg 0.66112 0.33888 0.50000 1.00000
  Mg2 Mg 0.33888 0.66112 0.50000 1.00000
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