CsDyAs2(HO4)2

Alexandria ALEX

Alex-ID: agm006321069 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CsDyAs2(HO4)2

Alex-ID

agm006321069

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

469.16

Å³

Cell a

7.2392

Cell b

7.2392

Cell c

9.7539

α angle

77.17

β angle

102.83

γ angle

78.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsDyAs2(HO4)2

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0302

eV/atom

Formation energy

-2.1997

eV/atom

Corrected total energy

-183.3993

Raw total energy

-172.1626

Electronic Structure

Indirect band gap

3.8731

Direct band gap

3.9339

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D2E8_22_spg15

Decomposition

CsAs(HO2)2 DyAsO4

Computed at

2025-03-01 05:00:59

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: agm006321069).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006321069
data_agm006321069
_cell_length_a     7.23923
_cell_length_b     7.23923
_cell_length_c     9.75391
_cell_angle_alpha  77.17193
_cell_angle_beta   102.82807
_cell_angle_gamma  78.54598
_cell_volume       469.15993
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.85841 0.85841 0.75000 1.00000
  Dy2 Dy 0.14159 0.14159 0.25000 1.00000
  As1 As 0.32049 0.86669 0.63758 1.00000
  As2 As 0.86669 0.32049 0.86242 1.00000
  As3 As 0.67951 0.13331 0.36242 1.00000
  As4 As 0.13331 0.67951 0.13758 1.00000
  H1 H 0.32532 0.71163 0.45421 1.00000
  H2 H 0.71163 0.32532 0.04579 1.00000
  H3 H 0.67468 0.28837 0.54579 1.00000
  H4 H 0.28837 0.67468 0.95421 1.00000
  O1 O 0.53802 0.89569 0.72675 1.00000
  O2 O 0.89569 0.53802 0.77325 1.00000
  O3 O 0.46198 0.10431 0.27325 1.00000
  O4 O 0.10431 0.46198 0.22675 1.00000
  O5 O 0.18927 0.81093 0.76052 1.00000
  O6 O 0.81093 0.18927 0.73948 1.00000
  O7 O 0.81073 0.18907 0.23948 1.00000
  O8 O 0.18907 0.81073 0.26052 1.00000
  O9 O 0.19498 0.06840 0.49489 1.00000
  O10 O 0.06840 0.19498 0.00511 1.00000
  O11 O 0.80502 0.93160 0.50511 1.00000
  O12 O 0.93160 0.80502 0.99489 1.00000
  O13 O 0.36733 0.66387 0.56377 1.00000
  O14 O 0.66387 0.36733 0.93623 1.00000
  O15 O 0.63267 0.33613 0.43623 1.00000
  O16 O 0.33613 0.63267 0.06377 1.00000

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