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La3Pm6Sc

Alexandria ALEX

Alex-ID: agm005996005 · Space group: C2/m (#12)

Basic Information

Formula
La3Pm6Sc
Alex-ID
agm005996005
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.06
ų
Cell a
8.4058
Å
Cell b
9.1371
Å
Cell c
6.3088
Å
α angle
97.97
°
β angle
131.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm6Sc
La
3.00 · 30.0%
Pm
6.00 · 60.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2586
eV/atom
Formation energy
0.2530
eV/atom
Corrected total energy
-47.0872
eV
Raw total energy
-47.0872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
14.7723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_636_spg12

Decomposition

LaPm Pm Sc

Computed at

2023-09-21 15:45:33

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: agm005996005).

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 agm005996005
data_agm005996005
_cell_length_a     8.40582
_cell_length_b     9.13708
_cell_length_c     6.30877
_cell_angle_alpha  97.97177
_cell_angle_beta   131.77460
_cell_angle_gamma  90.00000
_cell_volume       355.05506
_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 0.77887 0.24555 0.55774 1.00000
  La2 La 0.22113 0.75445 0.44226 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.30760 0.35898 0.24148 1.00000
  Pm2 Pm 0.06612 0.64102 0.75852 1.00000
  Pm3 Pm 0.69240 0.64102 0.75852 1.00000
  Pm4 Pm 0.93388 0.35898 0.24148 1.00000
  Pm5 Pm 0.38390 0.13522 0.76779 1.00000
  Pm6 Pm 0.61610 0.86478 0.23221 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
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