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PmSm14Sc

Alexandria ALEX

Alex-ID: agm005776340 · Space group: P4/mmm (#123)

Basic Information

Formula
PmSm14Sc
Alex-ID
agm005776340
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
531.04
ų
Cell a
7.2229
Å
Cell b
7.2229
Å
Cell c
10.1789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm14Sc
Pm
1.00 · 6.3%
Sm
14.00 · 87.5%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-76.7816
eV
Raw total energy
-76.7816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
23.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

PmSm2 Sm Sc

Computed at

2023-07-19 03:20:12.504693

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: agm005776340).

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 agm005776340
data_agm005776340
_cell_length_a     7.22291
_cell_length_b     7.22291
_cell_length_c     10.17891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.02403
_cell_volume       531.03781
_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 0.87499 0.12501 0.00000 1.00000
  Sm1 Sm 0.37476 0.62524 0.50000 1.00000
  Sm2 Sm 0.87510 0.12490 0.50000 1.00000
  Sm3 Sm 0.87482 0.62474 0.00000 1.00000
  Sm4 Sm 0.87512 0.62521 0.50000 1.00000
  Sm5 Sm 0.37526 0.12518 0.00000 1.00000
  Sm6 Sm 0.37479 0.12488 0.50000 1.00000
  Sm7 Sm 0.62225 0.87224 0.75316 1.00000
  Sm8 Sm 0.62225 0.87224 0.24684 1.00000
  Sm9 Sm 0.12776 0.37775 0.75316 1.00000
  Sm10 Sm 0.12776 0.37775 0.24684 1.00000
  Sm11 Sm 0.12754 0.87246 0.75339 1.00000
  Sm12 Sm 0.12754 0.87246 0.24661 1.00000
  Sm13 Sm 0.62246 0.37754 0.75279 1.00000
  Sm14 Sm 0.62246 0.37754 0.24721 1.00000
  Sc1 Sc 0.37513 0.62487 0.00000 1.00000
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