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Ca5As3H

Alexandria ALEX

Alex-ID: agm006417543 · Space group: I4/mcm (#140)

Basic Information

Formula
Ca5As3H
Alex-ID
agm006417543
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
429.82
ų
Cell a
8.7584
Å
Cell b
8.7584
Å
Cell c
8.7584
Å
α angle
125.45
°
β angle
125.45
°
γ angle
80.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5As3H
Ca
10.00 · 55.6%
As
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.0994
eV/atom
Corrected total energy
-74.1864
eV
Raw total energy
-74.1864
eV

Electronic Structure

Indirect band gap
0.8062
eV
Direct band gap
1.3229
eV
DOS at Fermi level
-0.0516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_23_spg140

Decomposition

Ca5As3H

Computed at

2024-03-01 03:59:06.607885

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: agm006417543).

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 agm006417543
data_agm006417543
_cell_length_a     8.75839
_cell_length_b     8.75839
_cell_length_c     8.75839
_cell_angle_alpha  125.44839
_cell_angle_beta   125.44839
_cell_angle_gamma  80.79666
_cell_volume       429.82025
_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 0.70900 0.51365 0.50000 1.00000
  Ca2 Ca 0.01365 0.20899 0.50000 1.00000
  Ca3 Ca 0.51365 0.01365 0.80465 1.00000
  Ca4 Ca 0.20899 0.70900 0.19535 1.00000
  Ca5 Ca 0.29101 0.48635 0.50000 1.00000
  Ca6 Ca 0.98635 0.79100 0.50000 1.00000
  Ca7 Ca 0.48635 0.98635 0.19535 1.00000
  Ca8 Ca 0.79100 0.29101 0.80465 1.00000
  Ca9 Ca 0.50000 0.50000 0.00000 1.00000
  Ca10 Ca 0.00000 0.00000 0.00000 1.00000
  As1 As 0.34476 0.15524 0.50000 1.00000
  As2 As 0.65524 0.84476 0.50000 1.00000
  As3 As 0.15524 0.65524 0.81049 1.00000
  As4 As 0.84476 0.34476 0.18951 1.00000
  As5 As 0.25000 0.25000 0.00000 1.00000
  As6 As 0.75000 0.75000 0.00000 1.00000
  H1 H 0.75000 0.25000 0.50000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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