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AcLa5Pm6

Alexandria ALEX

Alex-ID: agm006117915 · Space group: C2/m (#12)

Basic Information

Formula
AcLa5Pm6
Alex-ID
agm006117915
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.86
ų
Cell a
6.4580
Å
Cell b
6.4676
Å
Cell c
12.2094
Å
α angle
84.92
°
β angle
79.79
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Pm6
Ac
1.00 · 8.3%
Pm
6.00 · 50.0%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
0.0140
eV/atom
Corrected total energy
-57.0813
eV
Raw total energy
-57.0813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
18.4257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

LaPm Ac Pm

Computed at

2023-08-29 14:43:10.221881

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: agm006117915).

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 agm006117915
data_agm006117915
_cell_length_a     6.45800
_cell_length_b     6.46761
_cell_length_c     12.20936
_cell_angle_alpha  84.92478
_cell_angle_beta   79.79388
_cell_angle_gamma  60.04912
_cell_volume       434.86387
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.58151 0.33505 0.25171 1.00000
  Pm2 Pm 0.08345 0.33505 0.74829 1.00000
  Pm3 Pm 0.74843 1.00000 0.74815 1.00000
  Pm4 Pm 0.25157 0.00000 0.25185 1.00000
  Pm5 Pm 0.91655 0.66495 0.25171 1.00000
  Pm6 Pm 0.41849 0.66495 0.74829 1.00000
  La1 La 0.16678 0.66644 0.50000 1.00000
  La2 La 0.33331 0.33338 0.00000 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  La4 La 0.66669 0.66662 1.00000 1.00000
  La5 La 0.83322 0.33356 0.50000 1.00000
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