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La2Pm4In3

Alexandria ALEX

Alex-ID: agm005651610 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2Pm4In3
Alex-ID
agm005651610
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
282.04
ų
Cell a
3.5388
Å
Cell b
9.1552
Å
Cell c
10.4744
Å
α angle
115.91
°
β angle
69.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm4In3
La
2.00 · 22.2%
Pm
4.00 · 44.4%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2208
eV/atom
Formation energy
-0.1376
eV/atom
Corrected total energy
-38.4048
eV
Raw total energy
-38.4048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.3244
Total magnetisation
0.0280
μB

Additional Information

Prototype ID

A2B3C4_1058_spg65

Decomposition

LaPm5In2 Pm5In3 La4PmIn3

Computed at

2023-06-27 05:26:27.526915

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: agm005651610).

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 agm005651610
data_agm005651610
_cell_length_a     3.53876
_cell_length_b     9.15517
_cell_length_c     10.47441
_cell_angle_alpha  115.91401
_cell_angle_beta   69.88789
_cell_angle_gamma  89.99949
_cell_volume       282.04176
_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 1.00000 0.81084 1.00000 1.00000
  La2 La 0.00000 0.18916 0.00000 1.00000
  Pm1 Pm 0.17340 0.85653 0.32847 1.00000
  Pm2 Pm 0.82660 0.52806 0.67153 1.00000
  Pm3 Pm 0.82660 0.14347 0.67153 1.00000
  Pm4 Pm 0.17340 0.47194 0.32847 1.00000
  In1 In 0.61731 0.19243 0.38485 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.38269 0.80757 0.61515 1.00000
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