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LaPmSm

Alexandria ALEX

Alex-ID: agm017249851 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaPmSm
Alex-ID
agm017249851
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
211.59
ų
Cell a
8.2439
Å
Cell b
8.2439
Å
Cell c
5.2028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmSm
La
2.00 · 33.3%
Pm
2.00 · 33.3%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-28.6529
eV
Raw total energy
-28.6529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.9760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_627_spg63

Decomposition

La3PmSm4 PmSm2 LaPm

Computed at

2025-04-15 01:20:12

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: agm017249851).

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 agm017249851
data_agm017249851
_cell_length_a     8.24393
_cell_length_b     8.24393
_cell_length_c     5.20279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24467
_cell_volume       211.59050
_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 0.91611 0.08389 0.75000 1.00000
  La2 La 0.08389 0.91611 0.25000 1.00000
  Pm1 Pm 0.58487 0.41513 0.75000 1.00000
  Pm2 Pm 0.41513 0.58487 0.25000 1.00000
  Sm1 Sm 0.24917 0.75083 0.75000 1.00000
  Sm2 Sm 0.75083 0.24917 0.25000 1.00000
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