Cs7Ca2(As2Se7)3

Alexandria ALEX

Alex-ID: agm009698313 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs7Ca2(As2Se7)3

Alex-ID

agm009698313

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

2,824.04

Å³

Cell a

13.0282

Cell b

12.8020

Cell c

17.2260

α angle

87.53

β angle

79.96

γ angle

87.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs7Ca2(As2Se7)3

14.00 · 19.4%

4.00 · 5.6%

12.00 · 16.7%

42.00 · 58.3%

Energy & Stability

Energy above hull

0.0694

eV/atom

Formation energy

-0.6546

eV/atom

Corrected total energy

-269.5264

Raw total energy

-269.5264

Electronic Structure

Indirect band gap

0.1966

Direct band gap

0.2195

DOS at Fermi level

13.3946

Total magnetisation

1.6789

μB

Additional Information

Prototype ID

A2B6C7D21_0_spg2

Decomposition

Cs3AsSe4 CsSe4 CsAsSe3 CaSe

Computed at

2024-06-04 16:42:47.806036

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: agm009698313).

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 agm009698313
data_agm009698313
_cell_length_a     13.02820
_cell_length_b     12.80204
_cell_length_c     17.22597
_cell_angle_alpha  87.52701
_cell_angle_beta   79.95773
_cell_angle_gamma  87.25501
_cell_volume       2824.04444
_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 0.50544 0.99283 0.19054 1.00000
  Cs2 Cs 0.39849 0.81419 0.60589 1.00000
  Cs3 Cs 0.06078 0.16314 0.90265 1.00000
  Cs4 Cs 0.66177 0.29486 0.97632 1.00000
  Cs5 Cs 0.98167 0.98482 0.66036 1.00000
  Cs6 Cs 0.26342 0.51167 0.75823 1.00000
  Cs7 Cs 0.60151 0.18581 0.39411 1.00000
  Cs8 Cs 0.73658 0.48833 0.24177 1.00000
  Cs9 Cs 0.71489 0.32691 0.66145 1.00000
  Cs10 Cs 0.33823 0.70514 0.02368 1.00000
  Cs11 Cs 0.93922 0.83686 0.09735 1.00000
  Cs12 Cs 0.01833 0.01518 0.33964 1.00000
  Cs13 Cs 0.49456 0.00717 0.80946 1.00000
  Cs14 Cs 0.28511 0.67309 0.33855 1.00000
  Ca1 Ca 0.18888 0.37341 0.52266 1.00000
  Ca2 Ca 0.11385 0.31337 0.15051 1.00000
  Ca3 Ca 0.88615 0.68663 0.84949 1.00000
  Ca4 Ca 0.81112 0.62659 0.47734 1.00000
  As1 As 0.61755 0.64819 0.74922 1.00000
  As2 As 0.21184 0.02057 0.09720 1.00000
  As3 As 0.42723 0.21996 0.64119 1.00000
  As4 As 0.90916 0.47030 0.99926 1.00000
  As5 As 0.38245 0.35181 0.25078 1.00000
  As6 As 0.07398 0.67091 0.57933 1.00000
  As7 As 0.75751 0.85024 0.34128 1.00000
  As8 As 0.92602 0.32909 0.42067 1.00000
  As9 As 0.09084 0.52970 0.00074 1.00000
  As10 As 0.57277 0.78004 0.35881 1.00000
  As11 As 0.24249 0.14976 0.65872 1.00000
  As12 As 0.78816 0.97943 0.90280 1.00000
  Se1 Se 0.97126 0.50546 0.57003 1.00000
  Se2 Se 0.75396 0.40511 0.45618 1.00000
  Se3 Se 0.41838 0.36515 0.55046 1.00000
  Se4 Se 0.23228 0.11468 0.52039 1.00000
  Se5 Se 0.93746 0.29767 0.28651 1.00000
  Se6 Se 0.93252 0.80367 0.50519 1.00000
  Se7 Se 0.54801 0.29445 0.19190 1.00000
  Se8 Se 0.55507 0.71325 0.23949 1.00000
  Se9 Se 0.24604 0.59489 0.54382 1.00000
  Se10 Se 0.45326 0.91266 0.40146 1.00000
  Se11 Se 0.23946 0.88768 0.18720 1.00000
  Se12 Se 0.37550 0.37827 0.38860 1.00000
  Se13 Se 0.23986 0.49215 0.17762 1.00000
  Se14 Se 0.76772 0.88532 0.47961 1.00000
  Se15 Se 0.04445 0.09738 0.12404 1.00000
  Se16 Se 0.45199 0.70555 0.80810 1.00000
  Se17 Se 0.67764 0.82876 0.89070 1.00000
  Se18 Se 0.06254 0.70233 0.71349 1.00000
  Se19 Se 0.10744 0.67820 0.91965 1.00000
  Se20 Se 0.12532 0.28880 0.69272 1.00000
  Se21 Se 0.73339 0.01621 0.03301 1.00000
  Se22 Se 0.79502 0.61229 0.02379 1.00000
  Se23 Se 0.44493 0.28675 0.76051 1.00000
  Se24 Se 0.95555 0.90262 0.87596 1.00000
  Se25 Se 0.77020 0.99519 0.25700 1.00000
  Se26 Se 0.76014 0.50785 0.82238 1.00000
  Se27 Se 0.32236 0.17124 0.10930 1.00000
  Se28 Se 0.20498 0.38771 0.97621 1.00000
  Se29 Se 0.58162 0.63485 0.44954 1.00000
  Se30 Se 0.72913 0.80518 0.75163 1.00000
  Se31 Se 0.22980 0.00481 0.74300 1.00000
  Se32 Se 0.02874 0.49454 0.42997 1.00000
  Se33 Se 0.27087 0.19482 0.24837 1.00000
  Se34 Se 0.92326 0.43907 0.85597 1.00000
  Se35 Se 0.89256 0.32180 0.08035 1.00000
  Se36 Se 0.54674 0.08734 0.59854 1.00000
  Se37 Se 0.26661 0.98379 0.96699 1.00000
  Se38 Se 0.76054 0.11232 0.81280 1.00000
  Se39 Se 0.07674 0.56093 0.14403 1.00000
  Se40 Se 0.62450 0.62173 0.61140 1.00000
  Se41 Se 0.06748 0.19633 0.49481 1.00000
  Se42 Se 0.87468 0.71120 0.30728 1.00000

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