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La6PrMg5

Alexandria ALEX

Alex-ID: agm006136752 · Space group: Cmmm (#65)

Basic Information

Formula
La6PrMg5
Alex-ID
agm006136752
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
385.61
ų
Cell a
5.6498
Å
Cell b
8.0025
Å
Cell c
8.9826
Å
α angle
90.00
°
β angle
108.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PrMg5
Pr
1.00 · 8.3%
Mg
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.0602
eV/atom
Corrected total energy
-43.0440
eV
Raw total energy
-43.0440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5350
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

La5PrMg6 La9Pr La

Computed at

2023-08-31 15:00:02.269633

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: agm006136752).

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 agm006136752
data_agm006136752
_cell_length_a     5.64985
_cell_length_b     8.00249
_cell_length_c     8.98264
_cell_angle_alpha  90.00018
_cell_angle_beta   108.29242
_cell_angle_gamma  90.00012
_cell_volume       385.60806
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66507 0.49999 0.33429 1.00000
  Mg2 Mg 0.33978 1.00000 0.67660 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.66022 0.00000 0.32340 1.00000
  Mg5 Mg 0.33493 0.50001 0.66571 1.00000
  La1 La 0.83021 0.74461 0.65743 1.00000
  La2 La 0.83022 0.25540 0.65744 1.00000
  La3 La 0.50000 0.26603 1.00000 1.00000
  La4 La 0.50000 0.73397 0.00000 1.00000
  La5 La 0.16978 0.74460 0.34256 1.00000
  La6 La 0.16979 0.25539 0.34257 1.00000
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