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HEAS Data Platform · Materials Science Database

PmDy2ThSb4

Alexandria ALEX

Alex-ID: agm047106759 · Space group: I4/mmm (#139)

Basic Information

Formula
PmDy2ThSb4
Alex-ID
agm047106759
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.07
ų
Cell a
7.7048
Å
Cell b
7.7048
Å
Cell c
7.7048
Å
α angle
131.80
°
β angle
131.80
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2ThSb4
Pm
1.00 · 12.5%
Dy
2.00 · 25.0%
Th
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.0970
eV/atom
Corrected total energy
-46.6462
eV
Raw total energy
-46.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_940_spg44

Decomposition

Dy3ThSb4 Pm3ThSb4

Computed at

2025-03-02 02:24:14

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: agm047106759).

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 agm047106759
data_agm047106759
_cell_length_a     7.70479
_cell_length_b     7.70479
_cell_length_c     7.70479
_cell_angle_alpha  131.79625
_cell_angle_beta   131.79625
_cell_angle_gamma  70.55102
_cell_volume       249.07138
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Dy2 Dy 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.25004 0.25004 0.00000 1.00000
  Sb4 Sb 0.74996 0.74996 0.00000 1.00000
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