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Pm3Dy2Tm3

Alexandria ALEX

Alex-ID: agm009934124 · Space group: Pmmm (#47)

Basic Information

Formula
Pm3Dy2Tm3
Alex-ID
agm009934124
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
255.71
ų
Cell a
5.0404
Å
Cell b
5.0558
Å
Cell c
10.0345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy2Tm3
Pm
3.00 · 37.5%
Dy
2.00 · 25.0%
Tm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-36.6797
eV
Raw total energy
-36.6797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
12.2562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_198_spg47

Decomposition

Pm3Dy5 Pm PmTm2

Computed at

2024-05-10 11:49:45.148227

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: agm009934124).

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 agm009934124
data_agm009934124
_cell_length_a     5.04039
_cell_length_b     5.05582
_cell_length_c     10.03446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.71125
_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 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.75198 1.00000
  Dy2 Dy 0.00000 0.00000 0.24802 1.00000
  Tm1 Tm 0.50000 0.50000 0.75229 1.00000
  Tm2 Tm 0.50000 0.50000 0.24771 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
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