Cs2Cu3(As2O7)2

Alexandria ALEX

Alex-ID: agm009393136 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs2Cu3(As2O7)2

Alex-ID

agm009393136

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

764.74

Å³

Cell a

11.6975

Cell b

8.1345

Cell c

8.3220

α angle

74.96

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Cu3(As2O7)2

4.00 · 8.7%

6.00 · 13.0%

8.00 · 17.4%

28.00 · 60.9%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.5905

eV/atom

Corrected total energy

-277.5723

Raw total energy

-257.9082

Electronic Structure

Indirect band gap

0.5048

Direct band gap

0.5081

DOS at Fermi level

-0.5084

Total magnetisation

6.0065

μB

Additional Information

Prototype ID

A2B3C4D14_12_spg14

Decomposition

Cs2Cu3(As2O7)2

Computed at

2024-09-05 16:54:01.478865

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: agm009393136).

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 agm009393136
data_agm009393136
_cell_length_a     11.69751
_cell_length_b     8.13451
_cell_length_c     8.32201
_cell_angle_alpha  74.95832
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       764.73796
_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 0.18119 0.03658 0.74518 1.00000
  Cs2 Cs 0.68119 0.46342 0.25482 1.00000
  Cs3 Cs 0.81881 0.96342 0.25482 1.00000
  Cs4 Cs 0.31881 0.53658 0.74518 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.10772 0.26251 0.21887 1.00000
  Cu4 Cu 0.60772 0.23749 0.78113 1.00000
  Cu5 Cu 0.89228 0.73749 0.78113 1.00000
  Cu6 Cu 0.39228 0.76251 0.21887 1.00000
  As1 As 0.95658 0.34150 0.89128 1.00000
  As2 As 0.45658 0.15850 0.10872 1.00000
  As3 As 0.04342 0.65850 0.10872 1.00000
  As4 As 0.54342 0.84150 0.89128 1.00000
  As5 As 0.83570 0.16115 0.63835 1.00000
  As6 As 0.33570 0.33885 0.36165 1.00000
  As7 As 0.16430 0.83885 0.36165 1.00000
  As8 As 0.66430 0.66115 0.63835 1.00000
  O1 O 0.11627 0.49299 0.06394 1.00000
  O2 O 0.61627 0.00701 0.93606 1.00000
  O3 O 0.88373 0.50701 0.93606 1.00000
  O4 O 0.38373 0.99299 0.06394 1.00000
  O5 O 0.89602 0.31675 0.48202 1.00000
  O6 O 0.39602 0.18325 0.51798 1.00000
  O7 O 0.10398 0.68325 0.51798 1.00000
  O8 O 0.60398 0.81675 0.48202 1.00000
  O9 O 0.00884 0.19455 0.06165 1.00000
  O10 O 0.50884 0.30545 0.93835 1.00000
  O11 O 0.99116 0.80545 0.93835 1.00000
  O12 O 0.49116 0.69455 0.06165 1.00000
  O13 O 0.19021 0.33988 0.39112 1.00000
  O14 O 0.69021 0.16012 0.60888 1.00000
  O15 O 0.80979 0.66012 0.60888 1.00000
  O16 O 0.30979 0.83988 0.39112 1.00000
  O17 O 0.84302 0.21408 0.83604 1.00000
  O18 O 0.34302 0.28592 0.16396 1.00000
  O19 O 0.15698 0.78592 0.16396 1.00000
  O20 O 0.65698 0.71408 0.83604 1.00000
  O21 O 0.90129 0.97334 0.64257 1.00000
  O22 O 0.40129 0.52666 0.35743 1.00000
  O23 O 0.09871 0.02666 0.35743 1.00000
  O24 O 0.59871 0.47334 0.64257 1.00000
  O25 O 0.05028 0.38368 0.72765 1.00000
  O26 O 0.55028 0.11632 0.27235 1.00000
  O27 O 0.94972 0.61632 0.27235 1.00000
  O28 O 0.44972 0.88368 0.72765 1.00000

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