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AcPrSmCo

Alexandria ALEX

Alex-ID: agm005191544 · Space group: P3m1 (#156)

Basic Information

Formula
AcPrSmCo
Alex-ID
agm005191544
Elements
4
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
128.41
ų
Cell a
3.8913
Å
Cell b
3.8980
Å
Cell c
9.7808
Å
α angle
90.01
°
β angle
90.00
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrSmCo
Ac
1.00 · 25.0%
Pr
1.00 · 25.0%
Sm
1.00 · 25.0%
Co
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
0.1092
eV/atom
Corrected total energy
-20.3031
eV
Raw total energy
-20.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0859
eV
DOS at Fermi level
4.3487
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD_26_spg156

Decomposition

Ac Pr SmCo

Computed at

2022-07-10 11:07:15.392571

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: agm005191544).

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 agm005191544
data_agm005191544
_cell_length_a     3.89126
_cell_length_b     3.89797
_cell_length_c     9.78082
_cell_angle_alpha  90.00557
_cell_angle_beta   90.00447
_cell_angle_gamma  59.94404
_cell_volume       128.40733
_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 0.64691 0.50808 0.89482 1.00000
  Pr1 Pr 0.97719 0.84310 0.56242 1.00000
  Sm1 Sm 0.97651 0.84315 0.21824 1.00000
  Co1 Co 0.64476 0.50907 0.38733 1.00000
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