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PmY6Er2Sc3

Alexandria ALEX

Alex-ID: agm004629751 · Space group: C2/m (#12)

Basic Information

Formula
PmY6Er2Sc3
Alex-ID
agm004629751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.73
ų
Cell a
6.0676
Å
Cell b
6.0676
Å
Cell c
11.5209
Å
α angle
95.03
°
β angle
95.03
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY6Er2Sc3
Pm
1.00 · 8.3%
Y
6.00 · 50.0%
Er
2.00 · 16.7%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
0.0517
eV/atom
Corrected total energy
-71.0287
eV
Raw total energy
-71.0287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
19.1735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PmY2 YEr5 Y5Er Sc

Computed at

2022-06-29 03:27:19.456419

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: agm004629751).

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 agm004629751
data_agm004629751
_cell_length_a     6.06761
_cell_length_b     6.06761
_cell_length_c     11.52087
_cell_angle_alpha  95.03253
_cell_angle_beta   95.03253
_cell_angle_gamma  119.97434
_cell_volume       361.72631
_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 0.00000 0.00000 1.00000
  Y1 Y 0.91359 0.57987 0.74070 1.00000
  Y2 Y 0.75260 0.75260 0.25928 1.00000
  Y3 Y 0.08641 0.42013 0.25930 1.00000
  Y4 Y 0.57987 0.91359 0.74070 1.00000
  Y5 Y 0.24740 0.24740 0.74072 1.00000
  Y6 Y 0.42013 0.08641 0.25930 1.00000
  Er1 Er 0.33340 0.66660 0.00000 1.00000
  Er2 Er 0.66660 0.33340 0.00000 1.00000
  Sc1 Sc 0.16688 0.83312 0.50000 1.00000
  Sc2 Sc 0.83312 0.16688 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
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