Pm5(Pr3Sm)2

Alexandria ALEX

Alex-ID: agm005665491 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Pm5(Pr3Sm)2

Alex-ID

agm005665491

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

927.23

Å³

Cell a

3.6868

Cell b

11.9530

Cell c

21.0409

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm5(Pr3Sm)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0964

eV/atom

Formation energy

0.0939

eV/atom

Corrected total energy

-121.3670

Raw total energy

-121.3670

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

31.1578

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

PrSm4 Pm2Pr Pr

Computed at

2023-06-20 19:36:49.218157

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: agm005665491).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005665491
data_agm005665491
_cell_length_a     3.68679
_cell_length_b     11.95299
_cell_length_c     21.04090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       927.23442
_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
  Pm1 Pm 0.50000 0.30161 0.44446 1.00000
  Pm2 Pm 0.50000 0.69839 0.55554 1.00000
  Pm3 Pm 0.50000 0.80161 0.05554 1.00000
  Pm4 Pm 0.50000 0.19839 0.94446 1.00000
  Pm5 Pm 0.50000 0.58695 0.27532 1.00000
  Pm6 Pm 0.50000 0.41305 0.72468 1.00000
  Pm7 Pm 0.50000 0.08695 0.22468 1.00000
  Pm8 Pm 0.50000 0.91305 0.77532 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.08044 0.36673 1.00000
  Pr2 Pr 0.00000 0.91956 0.63327 1.00000
  Pr3 Pr 0.00000 0.58044 0.13327 1.00000
  Pr4 Pr 0.00000 0.41956 0.86673 1.00000
  Pr5 Pr 0.50000 0.32271 0.13377 1.00000
  Pr6 Pr 0.50000 0.67729 0.86623 1.00000
  Pr7 Pr 0.50000 0.82271 0.36623 1.00000
  Pr8 Pr 0.50000 0.17729 0.63377 1.00000
  Pr9 Pr 0.00000 0.56145 0.42134 1.00000
  Pr10 Pr 0.00000 0.43855 0.57866 1.00000
  Pr11 Pr 0.00000 0.06145 0.07866 1.00000
  Pr12 Pr 0.00000 0.93855 0.92134 1.00000
  Sm1 Sm 0.00000 0.32915 0.28681 1.00000
  Sm2 Sm 0.00000 0.67085 0.71319 1.00000
  Sm3 Sm 0.00000 0.82915 0.21319 1.00000
  Sm4 Sm 0.00000 0.17085 0.78681 1.00000

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