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HEAS Data Platform · Materials Science Database

Y12As3C5

Alexandria ALEX

Alex-ID: agm001818878 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Y12As3C5
Alex-ID
agm001818878
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,850.55
ų
Cell a
13.3960
Å
Cell b
13.3960
Å
Cell c
13.3960
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12As3C5
As
12.00 · 15.0%
C
20.00 · 25.0%
Y
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
-0.5139
eV/atom
Corrected total energy
-591.6074
eV
Raw total energy
-591.6074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.0065
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Y4C5 YAs Y2C

Computed at

2021-07-26 11:44:51.807240

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: agm001818878).

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 agm001818878
data_agm001818878
_cell_length_a     13.39596
_cell_length_b     13.39596
_cell_length_c     13.39596
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1850.54638
_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
  As1 As 0.75000 0.37500 0.12500 1.00000
  As2 As 0.87500 0.75000 0.12500 1.00000
  As3 As 0.37500 0.75000 0.62500 1.00000
  As4 As 0.25000 0.12500 0.37500 1.00000
  As5 As 0.87500 0.12500 0.25000 1.00000
  As6 As 0.37500 0.62500 0.25000 1.00000
  As7 As 0.62500 0.37500 0.75000 1.00000
  As8 As 0.12500 0.87500 0.75000 1.00000
  As9 As 0.75000 0.87500 0.62500 1.00000
  As10 As 0.62500 0.25000 0.37500 1.00000
  As11 As 0.12500 0.25000 0.87500 1.00000
  As12 As 0.25000 0.62500 0.87500 1.00000
  C1 C 0.12500 0.37500 0.25000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.37500 0.25000 0.12500 1.00000
  C5 C 0.50000 0.00000 0.50000 1.00000
  C6 C 0.50000 0.50000 0.00000 1.00000
  C7 C 0.12500 0.75000 0.37500 1.00000
  C8 C 0.75000 0.12500 0.87500 1.00000
  C9 C 0.75000 0.62500 0.37500 1.00000
  C10 C 0.37500 0.12500 0.75000 1.00000
  C11 C 0.62500 0.87500 0.25000 1.00000
  C12 C 0.50000 0.50000 0.50000 1.00000
  C13 C 0.50000 0.00000 0.00000 1.00000
  C14 C 0.00000 0.00000 0.50000 1.00000
  C15 C 0.25000 0.37500 0.62500 1.00000
  C16 C 0.25000 0.87500 0.12500 1.00000
  C17 C 0.00000 0.50000 0.50000 1.00000
  C18 C 0.87500 0.25000 0.62500 1.00000
  C19 C 0.62500 0.75000 0.87500 1.00000
  C20 C 0.87500 0.62500 0.75000 1.00000
  Y1 Y 0.70492 0.11843 0.02371 1.00000
  Y2 Y 0.31879 0.52371 0.40528 1.00000
  Y3 Y 0.97629 0.38157 0.29508 1.00000
  Y4 Y 0.52371 0.20492 0.11843 1.00000
  Y5 Y 0.58649 0.70492 0.68121 1.00000
  Y6 Y 0.97629 0.59472 0.18121 1.00000
  Y7 Y 0.31879 0.79508 0.41351 1.00000
  Y8 Y 0.09472 0.91351 0.11843 1.00000
  Y9 Y 0.59472 0.97629 0.68121 1.00000
  Y10 Y 0.70492 0.58649 0.18121 1.00000
  Y11 Y 0.79508 0.47629 0.38157 1.00000
  Y12 Y 0.81879 0.90528 0.02371 1.00000
  Y13 Y 0.11843 0.70492 0.52371 1.00000
  Y14 Y 0.38157 0.40528 0.08649 1.00000
  Y15 Y 0.08649 0.90528 0.38157 1.00000
  Y16 Y 0.41351 0.11843 0.59472 1.00000
  Y17 Y 0.08649 0.18121 0.20492 1.00000
  Y18 Y 0.47629 0.68121 0.09472 1.00000
  Y19 Y 0.81879 0.91351 0.29508 1.00000
  Y20 Y 0.11843 0.41351 0.09472 1.00000
  Y21 Y 0.38157 0.97629 0.79508 1.00000
  Y22 Y 0.59472 0.61843 0.41351 1.00000
  Y23 Y 0.90528 0.81879 0.52371 1.00000
  Y24 Y 0.79508 0.31879 0.91351 1.00000
  Y25 Y 0.40528 0.38157 0.58649 1.00000
  Y26 Y 0.09472 0.18121 0.47629 1.00000
  Y27 Y 0.20492 0.68121 0.08649 1.00000
  Y28 Y 0.18121 0.08649 0.70492 1.00000
  Y29 Y 0.61843 0.02371 0.20492 1.00000
  Y30 Y 0.88157 0.58649 0.90528 1.00000
  Y31 Y 0.52371 0.31879 0.90528 1.00000
  Y32 Y 0.58649 0.88157 0.40528 1.00000
  Y33 Y 0.91351 0.81879 0.79508 1.00000
  Y34 Y 0.91351 0.09472 0.61843 1.00000
  Y35 Y 0.88157 0.29508 0.47629 1.00000
  Y36 Y 0.18121 0.09472 0.97629 1.00000
  Y37 Y 0.61843 0.59472 0.91351 1.00000
  Y38 Y 0.40528 0.02371 0.31879 1.00000
  Y39 Y 0.29508 0.41351 0.81879 1.00000
  Y40 Y 0.20492 0.52371 0.61843 1.00000
  Y41 Y 0.90528 0.08649 0.88157 1.00000
  Y42 Y 0.68121 0.20492 0.58649 1.00000
  Y43 Y 0.47629 0.79508 0.88157 1.00000
  Y44 Y 0.02371 0.40528 0.81879 1.00000
  Y45 Y 0.41351 0.29508 0.31879 1.00000
  Y46 Y 0.02371 0.61843 0.70492 1.00000
  Y47 Y 0.68121 0.47629 0.59472 1.00000
  Y48 Y 0.29508 0.88157 0.97629 1.00000
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