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Er7Al(SbH)2

Alexandria ALEX

Alex-ID: agm006689132 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er7Al(SbH)2
Alex-ID
agm006689132
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
270.86
ų
Cell a
13.7586
Å
Cell b
13.7586
Å
Cell c
13.7586
Å
α angle
161.18
°
β angle
161.18
°
γ angle
26.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7Al(SbH)2
Er
7.00 · 58.3%
Al
1.00 · 8.3%
Sb
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.5663
eV/atom
Corrected total energy
-57.2059
eV
Raw total energy
-57.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.9707
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2D7_8_spg139

Decomposition

Er10(AlSb)3 Er5Sb3 ErH2 Er

Computed at

2024-02-23 17:55:39

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: agm006689132).

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 agm006689132
data_agm006689132
_cell_length_a     13.75856
_cell_length_b     13.75856
_cell_length_c     13.75856
_cell_angle_alpha  161.18274
_cell_angle_beta   161.18274
_cell_angle_gamma  26.73404
_cell_volume       270.86438
_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 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.70565 0.70565 0.00000 1.00000
  Er3 Er 0.29435 0.29435 0.00000 1.00000
  Er4 Er 0.09309 0.59309 0.50000 1.00000
  Er5 Er 0.59309 0.09309 0.50000 1.00000
  Er6 Er 0.40691 0.90691 0.50000 1.00000
  Er7 Er 0.90691 0.40691 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.18025 0.18025 0.00000 1.00000
  Sb2 Sb 0.81975 0.81975 0.00000 1.00000
  H1 H 0.41827 0.41827 0.00000 1.00000
  H2 H 0.58173 0.58173 0.00000 1.00000
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