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ZrAsC

Alexandria ALEX

Alex-ID: agm002043960 · Space group: C2/m (#12)

Basic Information

Formula
ZrAsC
Alex-ID
agm002043960
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.86
ų
Cell a
7.3002
Å
Cell b
4.8199
Å
Cell c
5.2326
Å
α angle
90.00
°
β angle
96.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAsC
As
4.00 · 33.3%
C
4.00 · 33.3%
Zr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4636
eV/atom
Formation energy
-0.3000
eV/atom
Corrected total energy
-93.2863
eV
Raw total energy
-93.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.4135
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_491_spg129

Decomposition

ZrAs C

Computed at

2021-10-06 11:43:46

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: agm002043960).

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 agm002043960
data_agm002043960
_cell_length_a     7.30022
_cell_length_b     4.81987
_cell_length_c     5.23257
_cell_angle_alpha  90.00000
_cell_angle_beta   96.69891
_cell_angle_gamma  90.00000
_cell_volume       182.85705
_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 0.10450 0.00000 0.28069 1.00000
  As2 As 0.89550 0.00000 0.71931 1.00000
  As3 As 0.10450 0.50000 0.78069 1.00000
  As4 As 0.89550 0.50000 0.21931 1.00000
  C1 C 0.50000 0.14063 0.50000 1.00000
  C2 C 0.50000 0.85937 0.50000 1.00000
  C3 C 0.50000 0.64063 0.00000 1.00000
  C4 C 0.50000 0.35937 0.00000 1.00000
  Zr1 Zr 0.70371 0.00000 0.19966 1.00000
  Zr2 Zr 0.29629 0.00000 0.80034 1.00000
  Zr3 Zr 0.70371 0.50000 0.69966 1.00000
  Zr4 Zr 0.29629 0.50000 0.30034 1.00000
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