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Dy2Er2Sb2H

Alexandria ALEX

Alex-ID: agm006454585 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Dy2Er2Sb2H
Alex-ID
agm006454585
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.68
ų
Cell a
8.9384
Å
Cell b
8.9384
Å
Cell c
8.9384
Å
α angle
151.17
°
β angle
151.17
°
γ angle
41.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er2Sb2H
Dy
2.00 · 28.6%
Er
2.00 · 28.6%
Sb
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.7864
eV/atom
Corrected total energy
-35.3225
eV
Raw total energy
-35.3225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4049
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

DyEr3H8 Dy5Er5Sb6 Dy3Er2Sb3 Er

Computed at

2024-03-02 06:40:25.649548

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: agm006454585).

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 agm006454585
data_agm006454585
_cell_length_a     8.93839
_cell_length_b     8.93839
_cell_length_c     8.93839
_cell_angle_alpha  151.17162
_cell_angle_beta   151.17162
_cell_angle_gamma  41.22427
_cell_volume       165.67635
_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
  Dy1 Dy 0.17727 0.17727 0.00000 1.00000
  Dy2 Dy 0.82273 0.82273 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.36337 0.36337 0.00000 1.00000
  Sb2 Sb 0.63663 0.63663 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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