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Ac8PmSc4

Alexandria ALEX

Alex-ID: agm097409077 · Space group: Pm (#6)

Basic Information

Formula
Ac8PmSc4
Alex-ID
agm097409077
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
491.68
ų
Cell a
3.7765
Å
Cell b
12.3600
Å
Cell c
12.2445
Å
α angle
59.35
°
β angle
89.94
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8PmSc4
Ac
8.00 · 61.5%
Pm
1.00 · 7.7%
Sc
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
0.1741
eV/atom
Corrected total energy
-60.6805
eV
Raw total energy
-60.6805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9539
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C8_1676_spg1

Decomposition

Ac Pm Sc

Computed at

2025-06-18 09:38:40

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: agm097409077).

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 agm097409077
data_agm097409077
_cell_length_a     3.77650
_cell_length_b     12.35995
_cell_length_c     12.24451
_cell_angle_alpha  59.34646
_cell_angle_beta   89.94035
_cell_angle_gamma  89.91759
_cell_volume       491.67670
_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 0.23008 0.13711 0.31031 1.00000
  Ac2 Ac 0.23071 0.73811 0.16768 1.00000
  Ac3 Ac 0.23037 0.63942 0.65605 1.00000
  Ac4 Ac 0.23190 0.22977 0.57260 1.00000
  Ac5 Ac 0.73052 0.86030 0.35036 1.00000
  Ac6 Ac 0.73002 0.43170 0.24718 1.00000
  Ac7 Ac 0.73103 0.31837 0.80286 1.00000
  Ac8 Ac 0.72693 0.68534 0.90050 1.00000
  Pm1 Pm 0.73505 0.99110 0.87612 1.00000
  Sc1 Sc 0.23229 0.07923 0.05531 1.00000
  Sc2 Sc 0.22904 0.40297 0.00054 1.00000
  Sc3 Sc 0.73115 0.53456 0.46705 1.00000
  Sc4 Sc 0.73092 0.95202 0.59342 1.00000
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