ZnCr2As2(H5O7)2

Alexandria ALEX

Alex-ID: agm006286587 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

ZnCr2As2(H5O7)2

Alex-ID

agm006286587

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

562.03

Å³

Cell a

5.6383

Cell b

9.5794

Cell c

10.4367

α angle

90.00

β angle

94.42

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnCr2As2(H5O7)2

2.00 · 3.4%

4.00 · 6.9%

20.00 · 34.5%

28.00 · 48.3%

Energy & Stability

Energy above hull

0.0095

eV/atom

Formation energy

-1.6585

eV/atom

Corrected total energy

-359.4631

Raw total energy

-331.7470

Electronic Structure

Indirect band gap

2.7681

Direct band gap

2.8362

DOS at Fermi level

0.0000

Total magnetisation

11.9985

μB

Additional Information

Prototype ID

AB2C2D10E14_2_spg14

Decomposition

Zn2AsHO5 CrAs(H2O3)2 ZnCr2O4 H2O

Computed at

2025-03-01 04:41:05

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: agm006286587).

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 agm006286587
data_agm006286587
_cell_length_a     5.63831
_cell_length_b     9.57940
_cell_length_c     10.43669
_cell_angle_alpha  90.00000
_cell_angle_beta   94.41915
_cell_angle_gamma  90.00000
_cell_volume       562.02601
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.66223 0.13378 0.54863 1.00000
  Cr2 Cr 0.83777 0.63378 0.45137 1.00000
  Cr3 Cr 0.33777 0.86622 0.45137 1.00000
  Cr4 Cr 0.16223 0.36622 0.54863 1.00000
  As1 As 0.32563 0.56796 0.29578 1.00000
  As2 As 0.17437 0.06796 0.70422 1.00000
  As3 As 0.67437 0.43204 0.70422 1.00000
  As4 As 0.82563 0.93204 0.29578 1.00000
  H1 H 0.67230 0.75663 0.97768 1.00000
  H2 H 0.82770 0.25663 0.02232 1.00000
  H3 H 0.32770 0.24337 0.02232 1.00000
  H4 H 0.17230 0.74337 0.97768 1.00000
  H5 H 0.70543 0.71563 0.12655 1.00000
  H6 H 0.79457 0.21563 0.87345 1.00000
  H7 H 0.29457 0.28437 0.87345 1.00000
  H8 H 0.20543 0.78437 0.12655 1.00000
  H9 H 0.95725 0.44625 0.12987 1.00000
  H10 H 0.54275 0.94625 0.87013 1.00000
  H11 H 0.74448 0.41738 0.21707 1.00000
  H12 H 0.75552 0.91738 0.78293 1.00000
  H13 H 0.25552 0.58262 0.78293 1.00000
  H14 H 0.24448 0.08262 0.21707 1.00000
  H15 H 0.48754 0.66162 0.57948 1.00000
  H16 H 0.01246 0.16162 0.42052 1.00000
  H17 H 0.51246 0.33838 0.42052 1.00000
  H18 H 0.98754 0.83838 0.57948 1.00000
  H19 H 0.04275 0.55375 0.87013 1.00000
  H20 H 0.45725 0.05375 0.12987 1.00000
  O1 O 0.24463 0.00005 0.85254 1.00000
  O2 O 0.75537 0.99995 0.14746 1.00000
  O3 O 0.31456 0.74775 0.29209 1.00000
  O4 O 0.74463 0.49995 0.85254 1.00000
  O5 O 0.68544 0.25225 0.70791 1.00000
  O6 O 0.81456 0.75225 0.29209 1.00000
  O7 O 0.07701 0.76683 0.53394 1.00000
  O8 O 0.42299 0.26683 0.46606 1.00000
  O9 O 0.92299 0.23317 0.46606 1.00000
  O10 O 0.57701 0.73317 0.53394 1.00000
  O11 O 0.29215 0.09322 0.12822 1.00000
  O12 O 0.20785 0.59322 0.87178 1.00000
  O13 O 0.70785 0.90678 0.87178 1.00000
  O14 O 0.79215 0.40678 0.12822 1.00000
  O15 O 0.10750 0.80148 0.04511 1.00000
  O16 O 0.39250 0.30148 0.95489 1.00000
  O17 O 0.89250 0.19852 0.95489 1.00000
  O18 O 0.60750 0.69852 0.04511 1.00000
  O19 O 0.09985 0.99783 0.35471 1.00000
  O20 O 0.40015 0.49783 0.64529 1.00000
  O21 O 0.90015 0.00217 0.64529 1.00000
  O22 O 0.59985 0.50217 0.35471 1.00000
  O23 O 0.61395 0.99048 0.39845 1.00000
  O24 O 0.88605 0.49048 0.60155 1.00000
  O25 O 0.38605 0.00952 0.60155 1.00000
  O26 O 0.11395 0.50952 0.39845 1.00000
  O27 O 0.18544 0.24775 0.70791 1.00000
  O28 O 0.25537 0.50005 0.14746 1.00000

Get direct link