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La2Pm4PrMg

Alexandria ALEX

Alex-ID: agm004863968 · Space group: Pmmm (#47)

Basic Information

Formula
La2Pm4PrMg
Alex-ID
agm004863968
Elements
4
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
540.80
ų
Cell a
12.6038
Å
Cell b
7.2774
Å
Cell c
12.6572
Å
α angle
125.07
°
β angle
132.31
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm4PrMg
La
4.00 · 25.0%
Pm
8.00 · 50.0%
Pr
2.00 · 12.5%
Mg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-70.2158
eV
Raw total energy
-70.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
21.4592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

PmPrMg2 Pm2Pr LaPm Pm

Computed at

2023-02-07 15:07:06.358964

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: agm004863968).

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 agm004863968
data_agm004863968
_cell_length_a     12.60383
_cell_length_b     7.27739
_cell_length_c     12.65721
_cell_angle_alpha  125.07257
_cell_angle_beta   132.30800
_cell_angle_gamma  89.98074
_cell_volume       540.80485
_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 0.50056 0.99983 0.00060 1.00000
  La2 La 0.49635 0.99762 0.49635 1.00000
  La3 La 0.99976 0.00182 0.49987 1.00000
  La4 La 0.50183 0.50049 0.00178 1.00000
  Pm1 Pm 0.24655 0.74701 0.99596 1.00000
  Pm2 Pm 0.75322 0.25482 0.50445 1.00000
  Pm3 Pm 0.24677 0.74695 0.49744 1.00000
  Pm4 Pm 0.75377 0.25072 0.00175 1.00000
  Pm5 Pm 0.75296 0.75214 0.00160 1.00000
  Pm6 Pm 0.75313 0.75440 0.50482 1.00000
  Pm7 Pm 0.24705 0.24835 0.49779 1.00000
  Pm8 Pm 0.24739 0.24625 0.99697 1.00000
  Pr1 Pr 0.50017 0.50097 0.50018 1.00000
  Pr2 Pr 0.00203 0.99980 0.00195 1.00000
  Mg1 Mg 0.99858 0.49786 0.99854 1.00000
  Mg2 Mg 0.99988 0.50096 0.49995 1.00000
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