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La2Pm3In

Alexandria ALEX

Alex-ID: agm005665850 · Space group: Cmmm (#65)

Basic Information

Formula
La2Pm3In
Alex-ID
agm005665850
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
195.89
ų
Cell a
5.0033
Å
Cell b
4.9938
Å
Cell c
8.2280
Å
α angle
107.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3In
La
2.00 · 33.3%
Pm
3.00 · 50.0%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.1450
eV/atom
Corrected total energy
-27.7465
eV
Raw total energy
-27.7465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
8.4271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

LaPm5In2 La3In Pm

Computed at

2023-08-18 21:15:19.924928

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: agm005665850).

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 agm005665850
data_agm005665850
_cell_length_a     5.00333
_cell_length_b     4.99381
_cell_length_c     8.22796
_cell_angle_alpha  107.66590
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.88652
_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 0.66382 0.32763 1.00000
  La2 La 0.00000 0.33618 0.67237 1.00000
  Pm1 Pm 0.50000 0.15917 0.31833 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.84083 0.68167 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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