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La2(PmIn)3

Alexandria ALEX

Alex-ID: agm009804197 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
La2(PmIn)3
Alex-ID
agm009804197
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
243.47
ų
Cell a
5.0614
Å
Cell b
4.7436
Å
Cell c
10.1405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(PmIn)3
La
2.00 · 25.0%
Pm
3.00 · 37.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.3300
eV/atom
Corrected total energy
-35.0553
eV
Raw total energy
-35.0553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
10.3008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_309_spg10

Decomposition

Pm5In3 La4PmIn3

Computed at

2024-04-07 11:06:41

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: agm009804197).

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 agm009804197
data_agm009804197
_cell_length_a     5.06139
_cell_length_b     4.74358
_cell_length_c     10.14052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.46507
_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 0.00000 0.00000 0.75709 1.00000
  La2 La 0.00000 0.00000 0.24291 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.74513 1.00000
  In2 In 0.50000 0.50000 0.25487 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
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