Navigation

HEAS Data Platform · Materials Science Database

Er12As3H5

Alexandria ALEX

Alex-ID: agm001824809 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Er12As3H5
Alex-ID
agm001824809
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,683.02
ų
Cell a
12.9789
Å
Cell b
12.9789
Å
Cell c
12.9789
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12As3H5
H
20.00 · 25.0%
As
12.00 · 15.0%
Er
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2108
eV/atom
Formation energy
-0.5415
eV/atom
Corrected total energy
-382.9252
eV
Raw total energy
-382.9252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
55.6797
Total magnetisation
0.0092
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

ErAs Er ErH2

Computed at

2022-03-05 04:02:22.024947

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: agm001824809).

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 agm001824809
data_agm001824809
_cell_length_a     12.97887
_cell_length_b     12.97887
_cell_length_c     12.97887
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1683.01905
_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
  H1 H 0.12500 0.37500 0.25000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.37500 0.25000 0.12500 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.12500 0.75000 0.37500 1.00000
  H8 H 0.75000 0.12500 0.87500 1.00000
  H9 H 0.75000 0.62500 0.37500 1.00000
  H10 H 0.37500 0.12500 0.75000 1.00000
  H11 H 0.62500 0.87500 0.25000 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.50000 0.00000 0.00000 1.00000
  H14 H 0.00000 0.00000 0.50000 1.00000
  H15 H 0.25000 0.37500 0.62500 1.00000
  H16 H 0.25000 0.87500 0.12500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.87500 0.25000 0.62500 1.00000
  H19 H 0.62500 0.75000 0.87500 1.00000
  H20 H 0.87500 0.62500 0.75000 1.00000
  As1 As 0.75000 0.37500 0.12500 1.00000
  As2 As 0.87500 0.75000 0.12500 1.00000
  As3 As 0.37500 0.75000 0.62500 1.00000
  As4 As 0.25000 0.12500 0.37500 1.00000
  As5 As 0.87500 0.12500 0.25000 1.00000
  As6 As 0.37500 0.62500 0.25000 1.00000
  As7 As 0.62500 0.37500 0.75000 1.00000
  As8 As 0.12500 0.87500 0.75000 1.00000
  As9 As 0.75000 0.87500 0.62500 1.00000
  As10 As 0.62500 0.25000 0.37500 1.00000
  As11 As 0.12500 0.25000 0.87500 1.00000
  As12 As 0.25000 0.62500 0.87500 1.00000
  Er1 Er 0.71193 0.11517 0.02003 1.00000
  Er2 Er 0.30811 0.52003 0.40487 1.00000
  Er3 Er 0.97997 0.38483 0.28807 1.00000
  Er4 Er 0.52003 0.21193 0.11517 1.00000
  Er5 Er 0.59676 0.71193 0.69189 1.00000
  Er6 Er 0.97997 0.59513 0.19189 1.00000
  Er7 Er 0.30811 0.78807 0.40324 1.00000
  Er8 Er 0.09513 0.90324 0.11517 1.00000
  Er9 Er 0.59513 0.97997 0.69189 1.00000
  Er10 Er 0.71193 0.59676 0.19189 1.00000
  Er11 Er 0.78807 0.47997 0.38483 1.00000
  Er12 Er 0.80811 0.90487 0.02003 1.00000
  Er13 Er 0.11517 0.71193 0.52003 1.00000
  Er14 Er 0.38483 0.40487 0.09676 1.00000
  Er15 Er 0.09676 0.90487 0.38483 1.00000
  Er16 Er 0.40324 0.11517 0.59513 1.00000
  Er17 Er 0.09676 0.19189 0.21193 1.00000
  Er18 Er 0.47997 0.69189 0.09513 1.00000
  Er19 Er 0.80811 0.90324 0.28807 1.00000
  Er20 Er 0.11517 0.40324 0.09513 1.00000
  Er21 Er 0.38483 0.97997 0.78807 1.00000
  Er22 Er 0.59513 0.61517 0.40324 1.00000
  Er23 Er 0.90487 0.80811 0.52003 1.00000
  Er24 Er 0.78807 0.30811 0.90324 1.00000
  Er25 Er 0.40487 0.38483 0.59676 1.00000
  Er26 Er 0.09513 0.19189 0.47997 1.00000
  Er27 Er 0.21193 0.69189 0.09676 1.00000
  Er28 Er 0.19189 0.09676 0.71193 1.00000
  Er29 Er 0.61517 0.02003 0.21193 1.00000
  Er30 Er 0.88483 0.59676 0.90487 1.00000
  Er31 Er 0.52003 0.30811 0.90487 1.00000
  Er32 Er 0.59676 0.88483 0.40487 1.00000
  Er33 Er 0.90324 0.80811 0.78807 1.00000
  Er34 Er 0.90324 0.09513 0.61517 1.00000
  Er35 Er 0.88483 0.28807 0.47997 1.00000
  Er36 Er 0.19189 0.09513 0.97997 1.00000
  Er37 Er 0.61517 0.59513 0.90324 1.00000
  Er38 Er 0.40487 0.02003 0.30811 1.00000
  Er39 Er 0.28807 0.40324 0.80811 1.00000
  Er40 Er 0.21193 0.52003 0.61517 1.00000
  Er41 Er 0.90487 0.09676 0.88483 1.00000
  Er42 Er 0.69189 0.21193 0.59676 1.00000
  Er43 Er 0.47997 0.78807 0.88483 1.00000
  Er44 Er 0.02003 0.40487 0.80811 1.00000
  Er45 Er 0.40324 0.28807 0.30811 1.00000
  Er46 Er 0.02003 0.61517 0.71193 1.00000
  Er47 Er 0.69189 0.47997 0.59513 1.00000
  Er48 Er 0.28807 0.88483 0.97997 1.00000
Get direct link