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CaY3As4

Alexandria ALEX

Alex-ID: agm006087285 · Space group: P2/c (#13)

Basic Information

Formula
CaY3As4
Alex-ID
agm006087285
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
405.88
ų
Cell a
7.1810
Å
Cell b
7.2032
Å
Cell c
8.3274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY3As4
Y
6.00 · 37.5%
Ca
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-1.3890
eV/atom
Corrected total energy
-102.2024
eV
Raw total energy
-102.2024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

YAs CaAs

Computed at

2023-09-15 08:48:34.725378

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: agm006087285).

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 agm006087285
data_agm006087285
_cell_length_a     7.18100
_cell_length_b     7.20321
_cell_length_c     8.32742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.56154
_cell_volume       405.88454
_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
  Y1 Y 0.75000 0.00000 0.37387 1.00000
  Y2 Y 0.25000 0.00000 0.62613 1.00000
  Y3 Y 0.75000 0.50000 0.62580 1.00000
  Y4 Y 0.75000 0.50000 0.12386 1.00000
  Y5 Y 0.25000 0.50000 0.37420 1.00000
  Y6 Y 0.25000 0.50000 0.87614 1.00000
  Ca1 Ca 0.75000 0.00000 0.87637 1.00000
  Ca2 Ca 0.25000 0.00000 0.12363 1.00000
  As1 As 0.00371 0.25178 0.62115 1.00000
  As2 As 0.49890 0.25754 0.87059 1.00000
  As3 As 0.50371 0.25178 0.37885 1.00000
  As4 As 0.99890 0.25754 0.12941 1.00000
  As5 As 0.00110 0.74246 0.87059 1.00000
  As6 As 0.49629 0.74822 0.62115 1.00000
  As7 As 0.50110 0.74246 0.12941 1.00000
  As8 As 0.99629 0.74822 0.37885 1.00000
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