Navigation

HEAS Data Platform · Materials Science Database

LaPm4Dy2Sc

Alexandria ALEX

Alex-ID: agm004862849 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPm4Dy2Sc
Alex-ID
agm004862849
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
260.95
ų
Cell a
5.0729
Å
Cell b
11.3600
Å
Cell c
5.0563
Å
α angle
63.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm4Dy2Sc
La
1.00 · 12.5%
Pm
4.00 · 50.0%
Dy
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0314
eV/atom
Corrected total energy
-39.2176
eV
Raw total energy
-39.2176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
11.7793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Pm3Dy5 LaPm Sc Pm

Computed at

2023-01-29 04:22:38.923573

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: agm004862849).

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 agm004862849
data_agm004862849
_cell_length_a     5.07289
_cell_length_b     11.36000
_cell_length_c     5.05629
_cell_angle_alpha  63.57835
_cell_angle_beta   89.99981
_cell_angle_gamma  89.99972
_cell_volume       260.94743
_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 0.74948 0.75034 1.00000
  Pm2 Pm 1.00000 0.25052 0.24966 1.00000
  Pm3 Pm 0.50000 0.74979 0.24978 1.00000
  Pm4 Pm 0.50000 0.25021 0.75022 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
Get direct link