Zn3As2

Alexandria ALEX

Alex-ID: agm005258144 · Space group: I4_1/acd (#142)

Alexandria Database API

Basic Information

Formula

Zn3As2

Alex-ID

agm005258144

Elements

Sites

Space group

I4_1/acd (#142)

Crystal system

tetragonal

Volume

1,688.05

Å³

Cell a

14.6206

Cell b

14.6206

Cell c

14.6206

α angle

132.07

β angle

132.07

γ angle

70.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn3As2

32.00 · 40.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.1400

eV/atom

Corrected total energy

-221.3388

Raw total energy

-221.3388

Electronic Structure

Indirect band gap

0.1726

Direct band gap

0.1726

DOS at Fermi level

2.2978

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3_217_spg142

Decomposition

Zn3As2

Computed at

2023-04-20 00:17:14.538537

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: agm005258144).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005258144
data_agm005258144
_cell_length_a     14.62055
_cell_length_b     14.62055
_cell_length_c     14.62055
_cell_angle_alpha  132.07390
_cell_angle_beta   132.07390
_cell_angle_gamma  70.11234
_cell_volume       1688.04755
_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 0.24976 0.74976 0.50000 1.00000
  As2 As 0.74976 0.24976 0.50000 1.00000
  As3 As 0.49976 0.49976 0.00000 1.00000
  As4 As 0.99976 0.99976 0.00000 1.00000
  As5 As 0.49371 0.99371 0.50000 1.00000
  As6 As 0.99371 0.49371 0.50000 1.00000
  As7 As 0.74371 0.74371 0.00000 1.00000
  As8 As 0.24371 0.24371 0.00000 1.00000
  As9 As 0.36475 0.61672 0.24100 1.00000
  As10 As 0.87572 0.11672 0.25196 1.00000
  As11 As 0.36672 0.62572 0.75196 1.00000
  As12 As 0.86672 0.11475 0.74100 1.00000
  As13 As 0.37572 0.12375 0.75900 1.00000
  As14 As 0.86475 0.62375 0.74804 1.00000
  As15 As 0.87375 0.61475 0.24804 1.00000
  As16 As 0.37375 0.12572 0.25900 1.00000
  As17 As 0.11970 0.87901 0.25210 1.00000
  As18 As 0.12691 0.37901 0.75931 1.00000
  As19 As 0.62901 0.87691 0.25931 1.00000
  As20 As 0.12901 0.86970 0.75210 1.00000
  As21 As 0.62691 0.86760 0.74790 1.00000
  As22 As 0.61970 0.36760 0.24069 1.00000
  As23 As 0.61760 0.36970 0.74069 1.00000
  As24 As 0.11760 0.37691 0.24790 1.00000
  As25 As 0.99243 0.49690 0.99567 1.00000
  As26 As 0.00122 0.99690 0.50447 1.00000
  As27 As 0.24690 0.75122 0.00447 1.00000
  As28 As 0.74690 0.74243 0.49567 1.00000
  As29 As 0.50122 0.99676 0.00433 1.00000
  As30 As 0.49243 0.49676 0.49553 1.00000
  As31 As 0.74676 0.24243 0.99553 1.00000
  As32 As 0.24676 0.25122 0.50433 1.00000
  Zn1 Zn 0.95343 0.68867 0.02463 1.00000
  Zn2 Zn 0.16403 0.18867 0.73524 1.00000
  Zn3 Zn 0.43867 0.91403 0.23524 1.00000
  Zn4 Zn 0.93867 0.70343 0.52463 1.00000
  Zn5 Zn 0.66403 0.92880 0.97537 1.00000
  Zn6 Zn 0.45343 0.42880 0.26476 1.00000
  Zn7 Zn 0.67880 0.20343 0.76476 1.00000
  Zn8 Zn 0.17880 0.41403 0.47537 1.00000
  Zn9 Zn 0.18669 0.43644 0.02275 1.00000
  Zn10 Zn 0.91370 0.93644 0.24976 1.00000
  Zn11 Zn 0.18644 0.66370 0.74976 1.00000
  Zn12 Zn 0.68644 0.93669 0.52275 1.00000
  Zn13 Zn 0.41370 0.16394 0.97725 1.00000
  Zn14 Zn 0.68669 0.66394 0.75024 1.00000
  Zn15 Zn 0.91394 0.43669 0.25024 1.00000
  Zn16 Zn 0.41394 0.16370 0.47725 1.00000
  Zn17 Zn 0.93116 0.43359 0.72855 1.00000
  Zn18 Zn 0.20505 0.93359 0.50244 1.00000
  Zn19 Zn 0.18359 0.95505 0.00244 1.00000
  Zn20 Zn 0.68359 0.68116 0.22855 1.00000
  Zn21 Zn 0.70505 0.20261 0.27145 1.00000
  Zn22 Zn 0.43116 0.70261 0.49756 1.00000
  Zn23 Zn 0.95261 0.18116 0.99756 1.00000
  Zn24 Zn 0.45261 0.45505 0.77145 1.00000
  Zn25 Zn 0.30982 0.81239 0.27168 1.00000
  Zn26 Zn 0.04071 0.31239 0.50258 1.00000
  Zn27 Zn 0.56239 0.79071 0.00258 1.00000
  Zn28 Zn 0.06239 0.05982 0.77168 1.00000
  Zn29 Zn 0.54071 0.03814 0.72832 1.00000
  Zn30 Zn 0.80982 0.53814 0.49742 1.00000
  Zn31 Zn 0.78814 0.55982 0.99742 1.00000
  Zn32 Zn 0.28814 0.29071 0.22832 1.00000
  Zn33 Zn 0.05505 0.79011 0.97533 1.00000
  Zn34 Zn 0.31479 0.29011 0.73506 1.00000
  Zn35 Zn 0.54011 0.06479 0.23506 1.00000
  Zn36 Zn 0.04011 0.80505 0.47533 1.00000
  Zn37 Zn 0.81479 0.07972 0.02467 1.00000
  Zn38 Zn 0.55505 0.57972 0.26494 1.00000
  Zn39 Zn 0.82972 0.30505 0.76494 1.00000
  Zn40 Zn 0.32972 0.56479 0.52467 1.00000
  Zn41 Zn 0.30713 0.55702 0.97747 1.00000
  Zn42 Zn 0.07955 0.05702 0.24989 1.00000
  Zn43 Zn 0.30702 0.82955 0.74989 1.00000
  Zn44 Zn 0.80702 0.05713 0.47747 1.00000
  Zn45 Zn 0.57955 0.32966 0.02253 1.00000
  Zn46 Zn 0.80713 0.82966 0.75011 1.00000
  Zn47 Zn 0.07966 0.55713 0.25011 1.00000
  Zn48 Zn 0.57966 0.32955 0.52253 1.00000

Get direct link