CsZr4Cu(PSe10)2

Alexandria ALEX

Alex-ID: agm010254151 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsZr4Cu(PSe10)2

Alex-ID

agm010254151

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

862.95

Å³

Cell a

7.7695

Cell b

8.0883

Cell c

14.3467

α angle

91.85

β angle

106.66

γ angle

91.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsZr4Cu(PSe10)2

1.00 · 3.6%

4.00 · 14.3%

1.00 · 3.6%

2.00 · 7.1%

20.00 · 71.4%

Energy & Stability

Energy above hull

0.0134

eV/atom

Formation energy

-0.7063

eV/atom

Corrected total energy

-139.6161

Raw total energy

-139.6161

Electronic Structure

Indirect band gap

0.5792

Direct band gap

0.5938

DOS at Fermi level

-0.3253

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D4E20_3_spg1

Decomposition

Cu2PSe4 CsZr2PSe10 ZrSe3 Se PSe

Computed at

2025-02-27 20:49:09.016180

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: agm010254151).

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 agm010254151
data_agm010254151
_cell_length_a     7.76955
_cell_length_b     8.08830
_cell_length_c     14.34668
_cell_angle_alpha  91.84910
_cell_angle_beta   106.65914
_cell_angle_gamma  91.01606
_cell_volume       862.94514
_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 0.54874 0.50742 0.57662 1.00000
  Zr1 Zr 0.99964 0.92682 0.11251 1.00000
  Zr2 Zr 0.99115 0.07512 0.88847 1.00000
  Zr3 Zr 0.99678 0.92360 0.38470 1.00000
  Zr4 Zr 0.99394 0.07940 0.61567 1.00000
  Cu1 Cu 0.61965 0.49373 0.00234 1.00000
  P1 P 0.76279 0.61511 0.20854 1.00000
  P2 P 0.23129 0.38393 0.79784 1.00000
  Se1 Se 0.24636 0.85672 0.28638 1.00000
  Se2 Se 0.73891 0.13247 0.71479 1.00000
  Se3 Se 0.72957 0.89671 0.20745 1.00000
  Se4 Se 0.26080 0.10294 0.79433 1.00000
  Se5 Se 0.71886 0.91780 0.94277 1.00000
  Se6 Se 0.27000 0.08293 0.05880 1.00000
  Se7 Se 0.14634 0.13371 0.27695 1.00000
  Se8 Se 0.85347 0.86100 0.72428 1.00000
  Se9 Se 0.80105 0.18887 0.01489 1.00000
  Se10 Se 0.18765 0.81478 0.98427 1.00000
  Se11 Se 0.51735 0.46866 0.14652 1.00000
  Se12 Se 0.49077 0.52308 0.83510 1.00000
  Se13 Se 0.93143 0.58211 0.10418 1.00000
  Se14 Se 0.05881 0.41880 0.89613 1.00000
  Se15 Se 0.80403 0.19363 0.42985 1.00000
  Se16 Se 0.18649 0.81319 0.57281 1.00000
  Se17 Se 0.72216 0.92735 0.47182 1.00000
  Se18 Se 0.26791 0.07705 0.52729 1.00000
  Se19 Se 0.91617 0.58222 0.36424 1.00000
  Se20 Se 0.07650 0.42105 0.64077 1.00000

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