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Pm4Dy2Tm3

Alexandria ALEX

Alex-ID: agm003333736 · Space group: Cccm (#66)

Basic Information

Formula
Pm4Dy2Tm3
Alex-ID
agm003333736
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
579.10
ų
Cell a
7.0368
Å
Cell b
9.7505
Å
Cell c
9.7505
Å
α angle
59.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy2Tm3
Pm
8.00 · 44.4%
Dy
4.00 · 22.2%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
0.0458
eV/atom
Corrected total energy
-82.4252
eV
Raw total energy
-82.4252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Pm3Dy5 Pm PmTm2

Computed at

2022-01-30 00:54:22.499185

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: agm003333736).

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 agm003333736
data_agm003333736
_cell_length_a     7.03677
_cell_length_b     9.75047
_cell_length_c     9.75048
_cell_angle_alpha  59.95346
_cell_angle_beta   89.99725
_cell_angle_gamma  89.99723
_cell_volume       579.09750
_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 0.50007 0.81865 0.14878 1.00000
  Pm2 Pm 0.99993 0.85122 0.18135 1.00000
  Pm3 Pm 0.49993 0.18135 0.85122 1.00000
  Pm4 Pm 0.00007 0.14878 0.81865 1.00000
  Pm5 Pm 0.99988 0.17982 0.47195 1.00000
  Pm6 Pm 0.50012 0.52805 0.82018 1.00000
  Pm7 Pm 0.00012 0.82018 0.52805 1.00000
  Pm8 Pm 0.49988 0.47195 0.17982 1.00000
  Dy1 Dy 0.49979 0.15044 0.52970 1.00000
  Dy2 Dy 0.00021 0.47030 0.84956 1.00000
  Dy3 Dy 0.50021 0.84956 0.47030 1.00000
  Dy4 Dy 0.99979 0.52970 0.15044 1.00000
  Tm1 Tm 0.75000 0.16974 0.16952 1.00000
  Tm2 Tm 0.75000 0.83048 0.83026 1.00000
  Tm3 Tm 0.25000 0.83026 0.83048 1.00000
  Tm4 Tm 0.25000 0.16952 0.16974 1.00000
  Tm5 Tm 0.25000 0.50008 0.49992 1.00000
  Tm6 Tm 0.75000 0.49992 0.50008 1.00000
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