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La2PmIn

Alexandria ALEX

Alex-ID: agm083045882 · Space group: P4_2/mmc (#131)

Alexandria Database API

Basic Information

Formula
La2PmIn
Alex-ID
agm083045882
Elements
3
Sites
8
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
253.90
ų
Cell a
5.0459
Å
Cell b
5.0459
Å
Cell c
9.9721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmIn
La
4.00 · 50.0%
Pm
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.2821
eV/atom
Corrected total energy
-37.0072
eV
Raw total energy
-37.0072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
13.1152
Total magnetisation
0.0108
μB

Additional Information

Prototype ID

ABC2_5698_spg2

Decomposition

LaPm5In2 La3In

Computed at

2025-02-26 22:54:21

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: agm083045882).

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 agm083045882
data_agm083045882
_cell_length_a     5.04590
_cell_length_b     5.04590
_cell_length_c     9.97210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.90048
_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 0.25000 1.00000
  La2 La 0.50000 0.50000 0.75000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.25000 1.00000
  In2 In 0.00000 0.00000 0.75000 1.00000
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