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Pm3Dy2Er5

Alexandria ALEX

Alex-ID: agm005603532 · Space group: C2/c (#15)

Basic Information

Formula
Pm3Dy2Er5
Alex-ID
agm005603532
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
653.40
ų
Cell a
9.3933
Å
Cell b
9.3825
Å
Cell c
11.0856
Å
α angle
125.09
°
β angle
125.11
°
γ angle
69.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy2Er5
Pm
6.00 · 30.0%
Dy
4.00 · 20.0%
Er
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
0.1948
eV/atom
Corrected total energy
-88.6507
eV
Raw total energy
-88.6507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
35.4752
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

PmDyEr4 Pm3Dy2Er PmEr2

Computed at

2023-06-25 05:11:40.943951

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: agm005603532).

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 agm005603532
data_agm005603532
_cell_length_a     9.39332
_cell_length_b     9.38250
_cell_length_c     11.08565
_cell_angle_alpha  125.09097
_cell_angle_beta   125.11288
_cell_angle_gamma  69.01972
_cell_volume       653.40125
_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 0.23393 0.98393 0.96786 1.00000
  Pm2 Pm 0.76607 0.01607 0.03214 1.00000
  Pm3 Pm 0.73073 0.47519 0.25252 1.00000
  Pm4 Pm 0.26927 0.52481 0.74748 1.00000
  Pm5 Pm 0.02179 0.77732 0.25252 1.00000
  Pm6 Pm 0.97821 0.22268 0.74748 1.00000
  Dy1 Dy 0.76922 0.01433 0.73611 1.00000
  Dy2 Dy 0.23078 0.98567 0.26389 1.00000
  Dy3 Dy 0.46689 0.72178 0.73611 1.00000
  Dy4 Dy 0.53311 0.27822 0.26389 1.00000
  Er1 Er 0.27180 0.52180 0.04361 1.00000
  Er2 Er 0.72820 0.47820 0.95639 1.00000
  Er3 Er 0.02627 0.77627 0.55255 1.00000
  Er4 Er 0.52869 0.27869 0.55739 1.00000
  Er5 Er 0.97373 0.22373 0.44745 1.00000
  Er6 Er 0.47131 0.72131 0.44261 1.00000
  Er7 Er 0.85463 0.60486 0.72570 1.00000
  Er8 Er 0.14537 0.39514 0.27430 1.00000
  Er9 Er 0.37107 0.12084 0.72570 1.00000
  Er10 Er 0.62893 0.87916 0.27430 1.00000
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