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La3Pm2In3

Alexandria ALEX

Alex-ID: agm009226550 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
La3Pm2In3
Alex-ID
agm009226550
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
246.75
ų
Cell a
5.0468
Å
Cell b
5.1350
Å
Cell c
9.5216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm2In3
La
3.00 · 37.5%
Pm
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.3583
eV/atom
Corrected total energy
-35.4590
eV
Raw total energy
-35.4590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
9.3388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_198_spg47

Decomposition

Pm5In3 La4PmIn3

Computed at

2024-03-17 04:46:25.294870

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: agm009226550).

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 agm009226550
data_agm009226550
_cell_length_a     5.04679
_cell_length_b     5.13495
_cell_length_c     9.52163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.75313
_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 0.25853 1.00000
  La2 La 0.50000 0.50000 0.74147 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.27462 1.00000
  Pm2 Pm 0.00000 0.00000 0.72538 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
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