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Pm3Dy6YEr2

Alexandria ALEX

Alex-ID: agm017107263 · Space group: P-31m (#162)

Basic Information

Formula
Pm3Dy6YEr2
Alex-ID
agm017107263
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
384.02
ų
Cell a
6.2043
Å
Cell b
6.2043
Å
Cell c
11.5195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy6YEr2
Pm
3.00 · 25.0%
Dy
6.00 · 50.0%
Y
1.00 · 8.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-57.4365
eV
Raw total energy
-57.4365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
14.8155
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Pm2Dy5Er2 Pm2Dy7 Pm3Dy5 PmY2

Computed at

2025-02-03 10:12:06

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: agm017107263).

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 agm017107263
data_agm017107263
_cell_length_a     6.20434
_cell_length_b     6.20434
_cell_length_c     11.51947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       384.02016
_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 0.66667 0.33333 0.50000 1.00000
  Pm2 Pm 0.33333 0.66667 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33469 0.00000 0.24727 1.00000
  Dy2 Dy 0.33469 0.33469 0.75273 1.00000
  Dy3 Dy 0.66531 0.00000 0.75273 1.00000
  Dy4 Dy 0.00000 0.33469 0.24727 1.00000
  Dy5 Dy 0.66531 0.66531 0.24727 1.00000
  Dy6 Dy 0.00000 0.66531 0.75273 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33333 0.66667 0.00000 1.00000
  Er2 Er 0.66667 0.33333 0.00000 1.00000
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