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Pm3Pr2Y6Er

Alexandria ALEX

Alex-ID: agm024481044 · Space group: P-31m (#162)

Basic Information

Formula
Pm3Pr2Y6Er
Alex-ID
agm024481044
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
397.32
ų
Cell a
6.2707
Å
Cell b
6.2707
Å
Cell c
11.6674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr2Y6Er
Pm
3.00 · 25.0%
Pr
2.00 · 16.7%
Y
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.0034
eV/atom
Corrected total energy
-67.2012
eV
Raw total energy
-67.2012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
15.3565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_215_spg12

Decomposition

PmPr3Y4 Pm3PrY4 Pm(PrY3)2 Pm2PrEr6

Computed at

2024-12-04 17:30:20

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: agm024481044).

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 agm024481044
data_agm024481044
_cell_length_a     6.27073
_cell_length_b     6.27073
_cell_length_c     11.66741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       397.32096
_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 0.33333 0.66667 0.50000 1.00000
  Pm2 Pm 0.66667 0.33333 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.66667 0.33333 0.00000 1.00000
  Pr2 Pr 0.33333 0.66667 0.00000 1.00000
  Y1 Y 0.33228 0.33228 0.25013 1.00000
  Y2 Y 0.00000 0.33228 0.74987 1.00000
  Y3 Y 0.66772 0.66772 0.74987 1.00000
  Y4 Y 0.66772 0.00000 0.25013 1.00000
  Y5 Y 0.00000 0.66772 0.25013 1.00000
  Y6 Y 0.33228 0.00000 0.74987 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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