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HEAS Data Platform · Materials Science Database

LaPm6Sm

Alexandria ALEX

Alex-ID: agm005778708 · Space group: P4/mmm (#123)

Basic Information

Formula
LaPm6Sm
Alex-ID
agm005778708
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
277.81
ų
Cell a
5.1802
Å
Cell b
7.3233
Å
Cell c
7.3233
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm6Sm
La
1.00 · 12.5%
Pm
6.00 · 75.0%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-38.0216
eV
Raw total energy
-38.0215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.2564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

PmSm2 LaPm Pm

Computed at

2023-07-24 22:16:30.802818

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: agm005778708).

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 agm005778708
data_agm005778708
_cell_length_a     5.18015
_cell_length_b     7.32325
_cell_length_c     7.32325
_cell_angle_alpha  90.00774
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.81165
_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 0.50000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.24814 0.24814 1.00000
  Pm4 Pm 0.00000 0.75186 0.75186 1.00000
  Pm5 Pm 0.00000 0.75176 0.24824 1.00000
  Pm6 Pm 0.00000 0.24824 0.75176 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
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