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Ac2Pm5Sm2

Alexandria ALEX

Alex-ID: agm005565638 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pm5Sm2
Alex-ID
agm005565638
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.04
ų
Cell a
3.7352
Å
Cell b
12.3285
Å
Cell c
11.7444
Å
α angle
48.17
°
β angle
108.33
°
γ angle
81.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm5Sm2
Ac
2.00 · 22.2%
Pm
5.00 · 55.6%
Sm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-41.1198
eV
Raw total energy
-41.1198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_487_spg12

Decomposition

PmSm2 Ac Pm

Computed at

2023-06-03 06:32:45.670827

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: agm005565638).

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 agm005565638
data_agm005565638
_cell_length_a     3.73515
_cell_length_b     12.32852
_cell_length_c     11.74439
_cell_angle_alpha  48.16606
_cell_angle_beta   108.32856
_cell_angle_gamma  81.14048
_cell_volume       328.04487
_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 0.77714 0.66602 0.11073 1.00000
  Ac2 Ac 0.22286 0.33398 0.88927 1.00000
  Pm1 Pm 0.10587 0.67086 0.44121 1.00000
  Pm2 Pm 0.89413 0.32914 0.55879 1.00000
  Pm3 Pm 0.43382 0.67467 0.77137 1.00000
  Pm4 Pm 0.56618 0.32533 0.22863 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.65921 0.00461 0.66081 1.00000
  Sm2 Sm 0.34079 0.99539 0.33919 1.00000
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