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La3Pm2Sm

Alexandria ALEX

Alex-ID: agm003408689 · Space group: Pnnm (#58)

Basic Information

Formula
La3Pm2Sm
Alex-ID
agm003408689
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
435.18
ų
Cell a
3.4942
Å
Cell b
6.8477
Å
Cell c
18.1875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm2Sm
La
6.00 · 50.0%
Pm
4.00 · 33.3%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
0.2271
eV/atom
Corrected total energy
-55.2889
eV
Raw total energy
-55.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
23.4746
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_1389_spg58

Decomposition

LaPm LaSm

Computed at

2022-02-13 11:07:47.116884

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: agm003408689).

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 agm003408689
data_agm003408689
_cell_length_a     3.49419
_cell_length_b     6.84774
_cell_length_c     18.18751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.17836
_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 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.73110 0.81769 1.00000
  La4 La 0.50000 0.26890 0.18231 1.00000
  La5 La 0.00000 0.23110 0.68231 1.00000
  La6 La 0.00000 0.76890 0.31769 1.00000
  Pm1 Pm 0.50000 0.77326 0.15011 1.00000
  Pm2 Pm 0.00000 0.27326 0.34989 1.00000
  Pm3 Pm 0.00000 0.72674 0.65011 1.00000
  Pm4 Pm 0.50000 0.22674 0.84989 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
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