Navigation

HEAS Data Platform · Materials Science Database

Pr2DyTm3

Alexandria ALEX

Alex-ID: agm005592011 · Space group: C2/m (#12)

Basic Information

Formula
Pr2DyTm3
Alex-ID
agm005592011
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.80
ų
Cell a
3.4882
Å
Cell b
10.2034
Å
Cell c
11.8241
Å
α angle
108.26
°
β angle
98.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyTm3
Pr
4.00 · 33.3%
Dy
2.00 · 16.7%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
0.1277
eV/atom
Corrected total energy
-53.6394
eV
Raw total energy
-53.6394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
17.9262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2789_spg12

Decomposition

PrDy5 DyTm5 Pr

Computed at

2023-08-24 09:56:33.311087

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: agm005592011).

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 agm005592011
data_agm005592011
_cell_length_a     3.48823
_cell_length_b     10.20341
_cell_length_c     11.82412
_cell_angle_alpha  108.25967
_cell_angle_beta   98.48237
_cell_angle_gamma  90.00003
_cell_volume       394.80058
_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 0.68946 0.37179 0.37893 1.00000
  Pr2 Pr 0.31054 0.62821 0.62107 1.00000
  Pr3 Pr 0.06904 0.13018 0.13809 1.00000
  Pr4 Pr 0.93096 0.86982 0.86191 1.00000
  Dy1 Dy 0.68990 0.03568 0.37981 1.00000
  Dy2 Dy 0.31010 0.96432 0.62019 1.00000
  Tm1 Tm 0.69427 0.71478 0.38855 1.00000
  Tm2 Tm 0.92936 0.23938 0.85871 1.00000
  Tm3 Tm 0.55780 0.44516 0.11561 1.00000
  Tm4 Tm 0.30573 0.28522 0.61145 1.00000
  Tm5 Tm 0.44220 0.55484 0.88439 1.00000
  Tm6 Tm 0.07064 0.76062 0.14129 1.00000
Get direct link