Pm(Sm6Er)2

Alexandria ALEX

Alex-ID: agm005804652 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula

Pm(Sm6Er)2

Alex-ID

agm005804652

Elements

Sites

Space group

P4/nbm (#125)

Crystal system

tetragonal

Volume

1,067.94

Å³

Cell a

6.5298

Cell b

6.5298

Cell c

25.0464

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm(Sm6Er)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.3638

eV/atom

Formation energy

0.3622

eV/atom

Corrected total energy

-130.2517

Raw total energy

-130.2517

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0134

DOS at Fermi level

42.4694

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

Pm2SmEr6 PmSm2 Sm

Computed at

2023-07-23 07:46:09.509540

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: agm005804652).

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 agm005804652
data_agm005804652
_cell_length_a     6.52982
_cell_length_b     6.52982
_cell_length_c     25.04643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1067.94406
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.78783 1.00000
  Sm2 Sm 0.00000 0.00000 0.78783 1.00000
  Sm3 Sm 0.75019 0.74981 0.88671 1.00000
  Sm4 Sm 0.25019 0.75019 0.88671 1.00000
  Sm5 Sm 0.00000 0.00000 0.33377 1.00000
  Sm6 Sm 0.24981 0.74981 0.11329 1.00000
  Sm7 Sm 0.83219 0.33219 0.56207 1.00000
  Sm8 Sm 0.50000 0.50000 0.33377 1.00000
  Sm9 Sm 0.24981 0.25019 0.88671 1.00000
  Sm10 Sm 0.74981 0.75019 0.11329 1.00000
  Sm11 Sm 0.33219 0.16781 0.56207 1.00000
  Sm12 Sm 0.66781 0.16781 0.43793 1.00000
  Sm13 Sm 0.00000 0.00000 0.66623 1.00000
  Sm14 Sm 0.16781 0.33219 0.43793 1.00000
  Sm15 Sm 0.25019 0.24981 0.11329 1.00000
  Sm16 Sm 0.83219 0.66781 0.43793 1.00000
  Sm17 Sm 0.66781 0.83219 0.56207 1.00000
  Sm18 Sm 0.00000 0.00000 0.21217 1.00000
  Sm19 Sm 0.16781 0.66781 0.56207 1.00000
  Sm20 Sm 0.50000 0.50000 0.66623 1.00000
  Sm21 Sm 0.74981 0.24981 0.88671 1.00000
  Sm22 Sm 0.50000 0.50000 0.21217 1.00000
  Sm23 Sm 0.33219 0.83219 0.43793 1.00000
  Sm24 Sm 0.75019 0.25019 0.11329 1.00000
  Er1 Er 0.50000 0.00000 0.25372 1.00000
  Er2 Er 0.00000 0.50000 0.25372 1.00000
  Er3 Er 0.00000 0.50000 0.74628 1.00000
  Er4 Er 0.50000 0.00000 0.74628 1.00000

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