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LaPm4PrEr2

Alexandria ALEX

Alex-ID: agm004771396 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPm4PrEr2
Alex-ID
agm004771396
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
272.11
ų
Cell a
5.1499
Å
Cell b
5.1284
Å
Cell c
11.5167
Å
α angle
63.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm4PrEr2
La
1.00 · 12.5%
Pm
4.00 · 50.0%
Pr
1.00 · 12.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-37.6607
eV
Raw total energy
-37.6607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
12.7911
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Pm2Pr PmEr2 LaPm

Computed at

2022-07-16 19:38:46.178544

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: agm004771396).

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 agm004771396
data_agm004771396
_cell_length_a     5.14987
_cell_length_b     5.12840
_cell_length_c     11.51668
_cell_angle_alpha  63.46013
_cell_angle_beta   89.99959
_cell_angle_gamma  89.99968
_cell_volume       272.11092
_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 0.49999 0.50000 1.00000
  Pm1 Pm 0.00000 0.74830 0.75175 1.00000
  Pm2 Pm 1.00000 0.25171 0.24825 1.00000
  Pm3 Pm 0.50000 0.75033 0.24923 1.00000
  Pm4 Pm 0.50000 0.24967 0.75077 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
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