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EuAs(H4Pd)2

Alexandria ALEX

Alex-ID: agm096554502 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
EuAs(H4Pd)2
Alex-ID
agm096554502
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.33
ų
Cell a
4.4254
Å
Cell b
4.5179
Å
Cell c
6.6488
Å
α angle
85.06
°
β angle
90.00
°
γ angle
119.32
°

Composition

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

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.1562
eV/atom
Corrected total energy
-53.1020
eV
Raw total energy
-53.1020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
4.9985
Total magnetisation
6.9301
μB

Additional Information

Prototype ID

ABC2D8_54_spg191

Decomposition

Eu2As7Pd12 AsH9 EuH3Pd H4Pd

Computed at

2025-05-28 03:35:50

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: agm096554502).

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 agm096554502
data_agm096554502
_cell_length_a     4.42542
_cell_length_b     4.51791
_cell_length_c     6.64884
_cell_angle_alpha  85.06405
_cell_angle_beta   89.99934
_cell_angle_gamma  119.32420
_cell_volume       115.33466
_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
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  H1 H 0.51346 0.54352 0.81440 1.00000
  H2 H 0.48654 0.45648 0.18560 1.00000
  H3 H 0.02988 0.54350 0.81426 1.00000
  H4 H 0.97012 0.45650 0.18574 1.00000
  H5 H 0.53550 0.07103 0.82456 1.00000
  H6 H 0.46450 0.92897 0.17544 1.00000
  H7 H 0.37526 0.75047 0.11785 1.00000
  H8 H 0.62474 0.24953 0.88215 1.00000
  Pd1 Pd 0.35056 0.70112 0.64713 1.00000
  Pd2 Pd 0.64944 0.29888 0.35287 1.00000
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