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Ca2AsHPd

Alexandria ALEX

Alex-ID: agm007190701 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ca2AsHPd
Alex-ID
agm007190701
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
201.64
ų
Cell a
4.2780
Å
Cell b
6.2087
Å
Cell c
8.4596
Å
α angle
63.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AsHPd
Ca
4.00 · 40.0%
As
2.00 · 20.0%
H
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.8895
eV/atom
Corrected total energy
-43.0673
eV
Raw total energy
-43.0673
eV

Electronic Structure

Indirect band gap
0.5091
eV
Direct band gap
0.7633
eV
DOS at Fermi level
0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_99_spg63

Decomposition

CaAsPd Ca5As3H Ca2H5Pd2 CaPd2

Computed at

2024-08-26 08:25:31.774397

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: agm007190701).

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 agm007190701
data_agm007190701
_cell_length_a     4.27800
_cell_length_b     6.20871
_cell_length_c     8.45961
_cell_angle_alpha  63.81569
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.63638
_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
  Ca1 Ca 0.75000 0.80201 0.91397 1.00000
  Ca2 Ca 0.75000 0.29723 0.45661 1.00000
  Ca3 Ca 0.25000 0.19799 0.08603 1.00000
  Ca4 Ca 0.25000 0.70277 0.54339 1.00000
  As1 As 0.25000 0.61934 0.20036 1.00000
  As2 As 0.75000 0.38066 0.79964 1.00000
  H1 H 0.25000 0.98155 0.64481 1.00000
  H2 H 0.75000 0.01845 0.35519 1.00000
  Pd1 Pd 0.25000 0.17461 0.73441 1.00000
  Pd2 Pd 0.75000 0.82539 0.26559 1.00000
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