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PmSm5Dy2Sc

Alexandria ALEX

Alex-ID: agm005162229 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmSm5Dy2Sc
Alex-ID
agm005162229
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
591.89
ų
Cell a
5.6187
Å
Cell b
10.4428
Å
Cell c
10.4737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm5Dy2Sc
Pm
2.00 · 11.1%
Sm
10.00 · 55.6%
Dy
4.00 · 22.2%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
0.1649
eV/atom
Corrected total energy
-84.8462
eV
Raw total energy
-84.8462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
28.3964
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PmSm3Dy4 Pm3Sm2Dy Sc Sm

Computed at

2023-01-19 13:53:56.602504

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: agm005162229).

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 agm005162229
data_agm005162229
_cell_length_a     5.61874
_cell_length_b     10.44280
_cell_length_c     10.47371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.60623
_cell_volume       591.89270
_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 0.59060 0.18120 0.95759 1.00000
  Pm2 Pm 0.40940 0.81880 0.45759 1.00000
  Sm1 Sm 0.37496 0.74992 0.01934 1.00000
  Sm2 Sm 0.72367 0.44734 0.82125 1.00000
  Sm3 Sm 0.48349 0.96698 0.74169 1.00000
  Sm4 Sm 0.29808 0.59617 0.70608 1.00000
  Sm5 Sm 0.98279 0.96558 0.51568 1.00000
  Sm6 Sm 0.62504 0.25008 0.51934 1.00000
  Sm7 Sm 0.27633 0.55266 0.32125 1.00000
  Sm8 Sm 0.51651 0.03302 0.24169 1.00000
  Sm9 Sm 0.70192 0.40383 0.20608 1.00000
  Sm10 Sm 0.01721 0.03442 0.01568 1.00000
  Dy1 Dy 0.88723 0.77447 0.81116 1.00000
  Dy2 Dy 0.11497 0.22994 0.73648 1.00000
  Dy3 Dy 0.11277 0.22553 0.31116 1.00000
  Dy4 Dy 0.88503 0.77006 0.23648 1.00000
  Sc1 Sc 0.80528 0.61057 0.51470 1.00000
  Sc2 Sc 0.19472 0.38943 0.01470 1.00000
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