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Pr2Dy2Er2Tm

Alexandria ALEX

Alex-ID: agm024156469 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Dy2Er2Tm
Alex-ID
agm024156469
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.87
ų
Cell a
6.1723
Å
Cell b
6.1723
Å
Cell c
8.0008
Å
α angle
82.50
°
β angle
97.50
°
γ angle
131.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy2Er2Tm
Pr
2.00 · 28.6%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-32.1939
eV
Raw total energy
-32.1939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

PrDy5 Er2Tm Pr

Computed at

2025-05-26 01:36:46

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: agm024156469).

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 agm024156469
data_agm024156469
_cell_length_a     6.17232
_cell_length_b     6.17232
_cell_length_c     8.00079
_cell_angle_alpha  82.50151
_cell_angle_beta   97.49849
_cell_angle_gamma  131.51892
_cell_volume       225.87332
_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
  Pr1 Pr 0.28661 0.71339 0.35519 1.00000
  Pr2 Pr 0.71339 0.28661 0.64481 1.00000
  Dy1 Dy 0.42846 0.57154 0.78986 1.00000
  Dy2 Dy 0.57154 0.42846 0.21014 1.00000
  Er1 Er 0.85779 0.14221 0.07219 1.00000
  Er2 Er 0.14221 0.85779 0.92781 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
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