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PmPr4Dy2Tm

Alexandria ALEX

Alex-ID: agm004785271 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmPr4Dy2Tm
Alex-ID
agm004785271
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
271.29
ų
Cell a
5.1865
Å
Cell b
5.1552
Å
Cell c
11.3827
Å
α angle
63.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr4Dy2Tm
Pm
1.00 · 12.5%
Pr
4.00 · 50.0%
Dy
2.00 · 25.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-37.4263
eV
Raw total energy
-37.4263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
10.5855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

PmPr3Dy4 Pm3PrDy4 Pr DyTm5

Computed at

2023-01-28 10:00:43.381890

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: agm004785271).

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 agm004785271
data_agm004785271
_cell_length_a     5.18645
_cell_length_b     5.15522
_cell_length_c     11.38275
_cell_angle_alpha  63.05062
_cell_angle_beta   89.99960
_cell_angle_gamma  89.99967
_cell_volume       271.29474
_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 0.50000 0.50000 1.00000 1.00000
  Pr1 Pr 0.00000 0.75280 0.74751 1.00000
  Pr2 Pr 1.00000 0.24720 0.25248 1.00000
  Pr3 Pr 0.50000 0.74678 0.25278 1.00000
  Pr4 Pr 0.50000 0.25322 0.74721 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
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