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Er10Sb2HPd4

Alexandria ALEX

Alex-ID: agm073028889 · Space group: I-42m (#121)

Basic Information

Formula
Er10Sb2HPd4
Alex-ID
agm073028889
Elements
4
Sites
17
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
401.24
ų
Cell a
8.7577
Å
Cell b
8.7577
Å
Cell c
8.7577
Å
α angle
128.39
°
β angle
128.39
°
γ angle
76.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er10Sb2HPd4
Er
10.00 · 58.8%
Sb
2.00 · 11.8%
H
1.00 · 5.9%
Pd
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.8017
eV/atom
Corrected total energy
-91.5127
eV
Raw total energy
-91.5127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D10_65_spg121

Decomposition

ErPd ErH2 Er5SbPd2 Er5Sb3

Computed at

2024-10-29 02:35:57

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: agm073028889).

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 agm073028889
data_agm073028889
_cell_length_a     8.75770
_cell_length_b     8.75770
_cell_length_c     8.75770
_cell_angle_alpha  128.38781
_cell_angle_beta   128.38781
_cell_angle_gamma  75.99762
_cell_volume       401.23611
_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
  Er1 Er 0.76371 0.76371 0.31437 1.00000
  Er2 Er 0.23629 0.55066 0.00000 1.00000
  Er3 Er 0.44934 0.44934 0.68563 1.00000
  Er4 Er 0.55066 0.23629 0.00000 1.00000
  Er5 Er 0.04762 0.04762 0.31146 1.00000
  Er6 Er 0.95238 0.26384 0.00000 1.00000
  Er7 Er 0.73616 0.73616 0.68854 1.00000
  Er8 Er 0.26384 0.95238 0.00000 1.00000
  Er9 Er 0.75000 0.25000 0.50000 1.00000
  Er10 Er 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.38799 0.38799 0.27450 1.00000
  Pd2 Pd 0.61201 0.88652 0.00000 1.00000
  Pd3 Pd 0.11348 0.11348 0.72550 1.00000
  Pd4 Pd 0.88652 0.61201 0.00000 1.00000
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