Navigation

HEAS Data Platform · Materials Science Database

La4Pm2SmHo

Alexandria ALEX

Alex-ID: agm004865481 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Pm2SmHo
Alex-ID
agm004865481
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
281.18
ų
Cell a
5.2640
Å
Cell b
5.2275
Å
Cell c
11.4821
Å
α angle
62.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm2SmHo
La
4.00 · 50.0%
Pm
2.00 · 25.0%
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-38.3837
eV
Raw total energy
-38.3837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
12.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

LaHo2 La5Sm LaSm LaPm

Computed at

2022-07-16 18:04:08.912540

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: agm004865481).

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 agm004865481
data_agm004865481
_cell_length_a     5.26396
_cell_length_b     5.22748
_cell_length_c     11.48209
_cell_angle_alpha  62.86424
_cell_angle_beta   89.99972
_cell_angle_gamma  90.00008
_cell_volume       281.17746
_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 0.99998 0.74948 0.75106 1.00000
  La2 La 0.00002 0.25052 0.24894 1.00000
  La3 La 0.49997 0.75151 0.24838 1.00000
  La4 La 0.50002 0.24849 0.75162 1.00000
  Pm1 Pm 0.00000 0.00000 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.49999 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 1.00000 1.00000
Get direct link