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Er3As3H2

Alexandria ALEX

Alex-ID: agm006393370 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er3As3H2
Alex-ID
agm006393370
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.33
ų
Cell a
9.5646
Å
Cell b
9.5646
Å
Cell c
4.0163
Å
α angle
77.95
°
β angle
77.95
°
γ angle
24.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3As3H2
Er
3.00 · 37.5%
As
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2305
eV/atom
Formation energy
-0.9198
eV/atom
Corrected total energy
-41.4754
eV
Raw total energy
-41.4754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
2.5081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

AsH9 ErH3 ErAs

Computed at

2024-02-26 16:41:47

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: agm006393370).

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 agm006393370
data_agm006393370
_cell_length_a     9.56458
_cell_length_b     9.56458
_cell_length_c     4.01627
_cell_angle_alpha  77.94710
_cell_angle_beta   77.94710
_cell_angle_gamma  24.23407
_cell_volume       147.33076
_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 0.81786 0.81786 0.18245 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.18214 0.18214 0.81755 1.00000
  As1 As 0.34783 0.34783 0.65262 1.00000
  As2 As 0.65217 0.65217 0.34738 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.74999 0.74999 0.74967 1.00000
  H2 H 0.25001 0.25001 0.25033 1.00000
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