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La12Pm7Sc

Alexandria ALEX

Alex-ID: agm005778482 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La12Pm7Sc
Alex-ID
agm005778482
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
715.44
ų
Cell a
6.4224
Å
Cell b
11.5418
Å
Cell c
11.5418
Å
α angle
116.64
°
β angle
100.69
°
γ angle
100.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Pm7Sc
La
12.00 · 60.0%
Pm
7.00 · 35.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
0.1521
eV/atom
Corrected total energy
-95.6736
eV
Raw total energy
-95.6736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

La7Pm LaPm Sc

Computed at

2023-07-20 19:06:10.510413

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: agm005778482).

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 agm005778482
data_agm005778482
_cell_length_a     6.42240
_cell_length_b     11.54181
_cell_length_c     11.54181
_cell_angle_alpha  116.64073
_cell_angle_beta   100.68924
_cell_angle_gamma  100.68925
_cell_volume       715.43647
_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 0.09181 0.59264 0.18514 1.00000
  La2 La 0.09334 0.18514 0.59250 1.00000
  La3 La 0.56541 0.64558 0.99978 1.00000
  La4 La 0.43436 0.99978 0.35419 1.00000
  La5 La 0.50083 0.40750 0.59264 1.00000
  La6 La 0.08017 0.64581 0.64558 1.00000
  La7 La 0.91983 0.35419 0.35442 1.00000
  La8 La 0.49917 0.59250 0.40736 1.00000
  La9 La 0.56564 0.00022 0.64581 1.00000
  La10 La 0.43459 0.35442 0.00022 1.00000
  La11 La 0.90666 0.81486 0.40750 1.00000
  La12 La 0.90819 0.40736 0.81486 1.00000
  Pm1 Pm 0.11040 0.75198 0.99979 1.00000
  Pm2 Pm 0.88939 0.99979 0.24781 1.00000
  Pm3 Pm 0.64158 0.75219 0.75198 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Pm5 Pm 0.35842 0.24781 0.24802 1.00000
  Pm6 Pm 0.11061 0.00021 0.75219 1.00000
  Pm7 Pm 0.88960 0.24802 0.00021 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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