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HEAS Data Platform · Materials Science Database

LaPm2Er4Sc

Alexandria ALEX

Alex-ID: agm004862836 · Space group: P4/mmm (#123)

Basic Information

Formula
LaPm2Er4Sc
Alex-ID
agm004862836
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
253.57
ų
Cell a
5.7956
Å
Cell b
9.5145
Å
Cell c
5.8055
Å
α angle
52.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2Er4Sc
La
1.00 · 12.5%
Pm
2.00 · 25.0%
Er
4.00 · 50.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
0.1281
eV/atom
Corrected total energy
-37.9870
eV
Raw total energy
-37.9870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
16.7898
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

PmEr2 LaPm Sc LaEr2

Computed at

2022-07-20 04:08:17.270438

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: agm004862836).

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 agm004862836
data_agm004862836
_cell_length_a     5.79556
_cell_length_b     9.51454
_cell_length_c     5.80546
_cell_angle_alpha  52.38117
_cell_angle_beta   89.99956
_cell_angle_gamma  89.99949
_cell_volume       253.56784
_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 0.50000 0.50000 1.00000 1.00000
  Pm1 Pm 0.00000 0.00000 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.74544 0.75484 1.00000
  Er2 Er 1.00000 0.25456 0.24516 1.00000
  Er3 Er 0.50000 0.74565 0.25427 1.00000
  Er4 Er 0.50000 0.25435 0.74573 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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