Navigation

HEAS Data Platform · Materials Science Database

Zr3FeSe20

Alexandria ALEX

Alex-ID: agm008243447 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Zr3FeSe20
Alex-ID
agm008243447
Elements
3
Sites
24
Space group
C2 (#5)
Crystal system
monoclinic
Volume
701.59
ų
Cell a
7.8540
Å
Cell b
7.8540
Å
Cell c
25.6629
Å
α angle
85.80
°
β angle
85.80
°
γ angle
152.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3FeSe20
Zr
3.00 · 12.5%
Fe
1.00 · 4.2%
Se
20.00 · 83.3%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.5130
eV/atom
Corrected total energy
-116.2310
eV
Raw total energy
-116.2310
eV

Electronic Structure

Indirect band gap
0.2779
eV
Direct band gap
0.3590
eV
DOS at Fermi level
1.6707
Total magnetisation
2.0324
μB

Additional Information

Prototype ID

AB3C20_9_spg5

Decomposition

ZrSe3 FeSe2 Se

Computed at

2024-04-21 23:09:56.508464

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: agm008243447).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm008243447
data_agm008243447
_cell_length_a     7.85399
_cell_length_b     7.85399
_cell_length_c     25.66293
_cell_angle_alpha  85.80392
_cell_angle_beta   85.80392
_cell_angle_gamma  152.26311
_cell_volume       701.58983
_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
  Zr1 Zr 0.31492 0.68508 0.00000 1.00000
  Zr2 Zr 0.15985 0.79618 0.25561 1.00000
  Zr3 Zr 0.20382 0.84015 0.74439 1.00000
  Fe1 Fe 0.30456 0.69544 0.50000 1.00000
  Se1 Se 0.85667 0.02153 0.45888 1.00000
  Se2 Se 0.01942 0.17815 0.95103 1.00000
  Se3 Se 0.45376 0.29791 0.30626 1.00000
  Se4 Se 0.50097 0.35227 0.79166 1.00000
  Se5 Se 0.97847 0.14333 0.54112 1.00000
  Se6 Se 0.82185 0.98058 0.04897 1.00000
  Se7 Se 0.64773 0.49903 0.20834 1.00000
  Se8 Se 0.70209 0.54624 0.69374 1.00000
  Se9 Se 0.80369 0.17272 0.25172 1.00000
  Se10 Se 0.82728 0.19631 0.74828 1.00000
  Se11 Se 0.69827 0.30173 0.50000 1.00000
  Se12 Se 0.68144 0.31856 0.00000 1.00000
  Se13 Se 0.36158 0.89847 0.41231 1.00000
  Se14 Se 0.39281 0.96128 0.90453 1.00000
  Se15 Se 0.09147 0.51311 0.34756 1.00000
  Se16 Se 0.11787 0.56596 0.84180 1.00000
  Se17 Se 0.10153 0.63842 0.58769 1.00000
  Se18 Se 0.03872 0.60719 0.09547 1.00000
  Se19 Se 0.43404 0.88213 0.15820 1.00000
  Se20 Se 0.48689 0.90853 0.65244 1.00000
Get direct link