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ErAs(H4Pd)2

Alexandria ALEX

Alex-ID: agm007612936 · Space group: P1 (#1)

Basic Information

Formula
ErAs(H4Pd)2
Alex-ID
agm007612936
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.27
ų
Cell a
4.2186
Å
Cell b
4.6220
Å
Cell c
6.8259
Å
α angle
82.10
°
β angle
102.66
°
γ angle
102.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAs(H4Pd)2
Er
1.00 · 8.3%
As
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-47.5140
eV
Raw total energy
-47.5140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7431
eV
DOS at Fermi level
1.2973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Er3As4Pd7 ErH3 AsH9 ErH4Pd3

Computed at

2025-04-29 18:17:59

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: agm007612936).

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 agm007612936
data_agm007612936
_cell_length_a     4.21865
_cell_length_b     4.62201
_cell_length_c     6.82591
_cell_angle_alpha  82.09750
_cell_angle_beta   102.66028
_cell_angle_gamma  102.38347
_cell_volume       126.26541
_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 0.51717 0.51179 0.49477 1.00000
  As1 As 0.19584 0.04662 0.06494 1.00000
  H1 H 0.06590 0.80086 0.45890 1.00000
  H2 H 0.51305 0.13363 0.73189 1.00000
  H3 H 0.89515 0.12368 0.59361 1.00000
  H4 H 0.45365 0.63704 0.79438 1.00000
  H5 H 0.44179 0.34218 0.04516 1.00000
  H6 H 0.90802 0.55534 0.76881 1.00000
  H7 H 0.91161 0.48443 0.28448 1.00000
  H8 H 0.49347 0.88307 0.19538 1.00000
  Pd1 Pd 0.18491 0.85988 0.72353 1.00000
  Pd2 Pd 0.91944 0.12148 0.34417 1.00000
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