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Ca2AsHAu

Alexandria ALEX

Alex-ID: agm007190716 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ca2AsHAu
Alex-ID
agm007190716
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
204.43
ų
Cell a
4.3585
Å
Cell b
5.8674
Å
Cell c
8.5192
Å
α angle
69.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AsHAu
Ca
4.00 · 40.0%
As
2.00 · 20.0%
H
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.7905
eV/atom
Corrected total energy
-38.2468
eV
Raw total energy
-38.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Ca3Au5 CaH2 Ca5As3H CaAsAu

Computed at

2024-03-16 07:27:14.056859

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: agm007190716).

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 agm007190716
data_agm007190716
_cell_length_a     4.35854
_cell_length_b     5.86740
_cell_length_c     8.51919
_cell_angle_alpha  69.77300
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.42782
_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 0.27874 0.93114 1.00000
  Ca2 Ca 0.75000 0.80988 0.42524 1.00000
  Ca3 Ca 0.25000 0.72126 0.06886 1.00000
  Ca4 Ca 0.25000 0.19012 0.57476 1.00000
  As1 As 0.25000 0.15100 0.21058 1.00000
  As2 As 0.75000 0.84900 0.78942 1.00000
  H1 H 0.25000 0.29313 0.81324 1.00000
  H2 H 0.75000 0.70687 0.18676 1.00000
  Au1 Au 0.25000 0.62269 0.70602 1.00000
  Au2 Au 0.75000 0.37731 0.29398 1.00000
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