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Pm4Sm2ErSc

Alexandria ALEX

Alex-ID: agm004863166 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm4Sm2ErSc
Alex-ID
agm004863166
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
258.91
ų
Cell a
5.0916
Å
Cell b
5.0721
Å
Cell c
11.2391
Å
α angle
63.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm2ErSc
Pm
4.00 · 50.0%
Sm
2.00 · 25.0%
Er
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
0.0301
eV/atom
Corrected total energy
-39.1033
eV
Raw total energy
-39.1033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
11.2460
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Pm2SmEr6 PmSm2 SmErSc6 Pm

Computed at

2022-07-20 05:51:45.243031

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: agm004863166).

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 agm004863166
data_agm004863166
_cell_length_a     5.09161
_cell_length_b     5.07213
_cell_length_c     11.23912
_cell_angle_alpha  63.12844
_cell_angle_beta   89.99961
_cell_angle_gamma  89.99965
_cell_volume       258.91273
_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 0.00000 0.75510 0.74537 1.00000
  Pm2 Pm 1.00000 0.24490 0.25463 1.00000
  Pm3 Pm 0.50000 0.74611 0.25371 1.00000
  Pm4 Pm 0.50000 0.25389 0.74629 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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