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Pm2DyErSb4

Alexandria ALEX

Alex-ID: agm046705056 · Space group: I-4m2 (#119)

Basic Information

Formula
Pm2DyErSb4
Alex-ID
agm046705056
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
246.33
ų
Cell a
7.6756
Å
Cell b
7.6756
Å
Cell c
7.6756
Å
α angle
131.79
°
β angle
131.79
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2DyErSb4
Pm
2.00 · 25.0%
Dy
1.00 · 12.5%
Er
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.1414
eV/atom
Corrected total energy
-44.2886
eV
Raw total energy
-44.2886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

DyEr3Sb4 Dy3ErSb4 PmSb

Computed at

2025-07-01 10:18:17

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: agm046705056).

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 agm046705056
data_agm046705056
_cell_length_a     7.67557
_cell_length_b     7.67557
_cell_length_c     7.67557
_cell_angle_alpha  131.78515
_cell_angle_beta   131.78515
_cell_angle_gamma  70.56857
_cell_volume       246.32898
_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 0.00000 1.00000
  Pm2 Pm 0.25000 0.75000 0.50000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.24649 0.24649 0.00000 1.00000
  Sb2 Sb 0.75351 0.75351 0.00000 1.00000
  Sb3 Sb 0.99737 0.49737 0.50000 1.00000
  Sb4 Sb 0.50263 0.00263 0.50000 1.00000
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