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Ac2Er4Sb3H2

Alexandria ALEX

Alex-ID: agm006338484 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Er4Sb3H2
Alex-ID
agm006338484
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
286.07
ų
Cell a
13.0085
Å
Cell b
13.0085
Å
Cell c
13.0085
Å
α angle
158.86
°
β angle
158.86
°
γ angle
30.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Er4Sb3H2
Ac
2.00 · 18.2%
Er
4.00 · 36.4%
Sb
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-0.7538
eV/atom
Corrected total energy
-53.6069
eV
Raw total energy
-53.6069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5782
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Er5Sb3 AcSb ErH2 Er

Computed at

2024-02-24 04:24:05

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: agm006338484).

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 agm006338484
data_agm006338484
_cell_length_a     13.00855
_cell_length_b     13.00855
_cell_length_c     13.00855
_cell_angle_alpha  158.86318
_cell_angle_beta   158.86318
_cell_angle_gamma  30.06656
_cell_volume       286.06563
_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
  Ac1 Ac 0.30302 0.30302 0.00000 1.00000
  Ac2 Ac 0.69698 0.69698 0.00000 1.00000
  Er1 Er 0.42187 0.92187 0.50000 1.00000
  Er2 Er 0.92187 0.42187 0.50000 1.00000
  Er3 Er 0.07813 0.57813 0.50000 1.00000
  Er4 Er 0.57813 0.07813 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.16465 0.16465 0.00000 1.00000
  Sb3 Sb 0.83535 0.83535 0.00000 1.00000
  H1 H 0.40847 0.40847 0.00000 1.00000
  H2 H 0.59153 0.59153 0.00000 1.00000
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