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Pm5(Y2Sc)2

Alexandria ALEX

Alex-ID: agm003359635 · Space group: Immm (#71)

Basic Information

Formula
Pm5(Y2Sc)2
Alex-ID
agm003359635
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
368.02
ų
Cell a
3.4919
Å
Cell b
9.1893
Å
Cell c
12.4777
Å
α angle
111.61
°
β angle
98.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Y2Sc)2
Pm
5.00 · 45.5%
Y
4.00 · 36.4%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2580
eV/atom
Formation energy
0.2525
eV/atom
Corrected total energy
-59.4905
eV
Raw total energy
-59.4905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1940
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Pm5Y PmY2 Sc

Computed at

2022-02-05 14:31:04.879246

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: agm003359635).

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 agm003359635
data_agm003359635
_cell_length_a     3.49194
_cell_length_b     9.18930
_cell_length_c     12.47766
_cell_angle_alpha  111.60651
_cell_angle_beta   98.04367
_cell_angle_gamma  90.00000
_cell_volume       368.01587
_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 0.84688 0.05141 0.69377 1.00000
  Pm2 Pm 0.84688 0.64236 0.69377 1.00000
  Pm3 Pm 0.15312 0.35764 0.30623 1.00000
  Pm4 Pm 0.15312 0.94859 0.30623 1.00000
  Pm5 Pm 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.30982 0.00000 1.00000
  Y2 Y 0.59996 0.59996 0.19992 1.00000
  Y3 Y 1.00000 0.69018 1.00000 1.00000
  Y4 Y 0.40004 0.40004 0.80008 1.00000
  Sc1 Sc 0.26940 0.26940 0.53879 1.00000
  Sc2 Sc 0.73060 0.73060 0.46121 1.00000
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