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La2Pm4Sc

Alexandria ALEX

Alex-ID: agm005869293 · Space group: I-42d (#122)

Basic Information

Formula
La2Pm4Sc
Alex-ID
agm005869293
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
480.08
ų
Cell a
8.5474
Å
Cell b
8.5444
Å
Cell c
8.5417
Å
α angle
109.28
°
β angle
109.84
°
γ angle
109.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm4Sc
La
4.00 · 28.6%
Pm
8.00 · 57.1%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2766
eV/atom
Formation energy
0.2713
eV/atom
Corrected total energy
-66.5795
eV
Raw total energy
-66.5795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.1041
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

LaPm Pm Sc

Computed at

2023-10-15 20:13:35

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: agm005869293).

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 agm005869293
data_agm005869293
_cell_length_a     8.54745
_cell_length_b     8.54438
_cell_length_c     8.54167
_cell_angle_alpha  109.28325
_cell_angle_beta   109.84149
_cell_angle_gamma  109.31060
_cell_volume       480.07776
_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 0.37494 0.86346 0.73824 1.00000
  La2 La 0.48848 0.36335 0.62507 1.00000
  La3 La 0.87511 0.13664 0.51170 1.00000
  La4 La 0.26165 0.63662 0.12503 1.00000
  Pm1 Pm 0.78583 0.25376 0.89324 1.00000
  Pm2 Pm 0.96422 0.60758 0.71818 1.00000
  Pm3 Pm 0.63931 0.74597 0.53183 1.00000
  Pm4 Pm 0.11064 0.39254 0.35691 1.00000
  Pm5 Pm 0.46811 0.10745 0.21430 1.00000
  Pm6 Pm 0.64313 0.75399 0.03569 1.00000
  Pm7 Pm 0.28196 0.24615 0.88946 1.00000
  Pm8 Pm 0.10655 0.89245 0.36040 1.00000
  Sc1 Sc 0.75001 0.49996 0.24993 1.00000
  Sc2 Sc 0.00005 0.00009 0.00003 1.00000
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