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AcPmPr3Sm

Alexandria ALEX

Alex-ID: agm005027872 · Space group: C2/m (#12)

Basic Information

Formula
AcPmPr3Sm
Alex-ID
agm005027872
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.80
ų
Cell a
5.9542
Å
Cell b
10.9278
Å
Cell c
7.1543
Å
α angle
91.15
°
β angle
90.00
°
γ angle
105.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmPr3Sm
Ac
2.00 · 16.7%
Pm
2.00 · 16.7%
Pr
6.00 · 50.0%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
0.1873
eV/atom
Corrected total energy
-53.6207
eV
Raw total energy
-53.6207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
17.2851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_468_spg12

Decomposition

Pm2Pr Ac12Pm5Pr Pr PrSm4

Computed at

2022-07-09 16:09:07.449679

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: agm005027872).

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 agm005027872
data_agm005027872
_cell_length_a     5.95418
_cell_length_b     10.92782
_cell_length_c     7.15432
_cell_angle_alpha  91.14941
_cell_angle_beta   90.00000
_cell_angle_gamma  105.80905
_cell_volume       447.79979
_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 0.35188 0.70376 0.96158 1.00000
  Ac2 Ac 0.64812 0.29624 0.03842 1.00000
  Pm1 Pm 0.05584 0.11167 0.27972 1.00000
  Pm2 Pm 0.94416 0.88833 0.72028 1.00000
  Pr1 Pr 0.84053 0.68106 0.25037 1.00000
  Pr2 Pr 0.78113 0.56225 0.72504 1.00000
  Pr3 Pr 0.48311 0.96622 0.25250 1.00000
  Pr4 Pr 0.21887 0.43775 0.27496 1.00000
  Pr5 Pr 0.51689 0.03378 0.74750 1.00000
  Pr6 Pr 0.15947 0.31894 0.74963 1.00000
  Sm1 Sm 0.64214 0.28428 0.49291 1.00000
  Sm2 Sm 0.35786 0.71572 0.50709 1.00000
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