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KCrTeHIrSe

Alexandria ALEX

Alex-ID: agm006359643 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
KCrTeHIrSe
Alex-ID
agm006359643
Elements
6
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.88
ų
Cell a
4.0990
Å
Cell b
4.1077
Å
Cell c
7.9278
Å
α angle
100.21
°
β angle
104.77
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCrTeHIrSe
K
1.00 · 16.7%
Cr
1.00 · 16.7%
Te
1.00 · 16.7%
H
1.00 · 16.7%
Ir
1.00 · 16.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2345
eV/atom
Formation energy
-0.2996
eV/atom
Corrected total energy
-31.2559
eV
Raw total energy
-31.2559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
2.6446
Total magnetisation
3.0956
μB

Additional Information

Prototype ID

ABCDEF_541_spg1

Decomposition

KCrSe2 K2H7Ir CrIr K3(CrTe2)5 Te2Ir K2Te

Computed at

2024-02-25 09:50:59

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: agm006359643).

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 agm006359643
data_agm006359643
_cell_length_a     4.09897
_cell_length_b     4.10766
_cell_length_c     7.92780
_cell_angle_alpha  100.21277
_cell_angle_beta   104.77172
_cell_angle_gamma  90.05096
_cell_volume       126.87587
_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
  K1 K 0.73353 0.69460 0.19425 1.00000
  Cr1 Cr 0.52044 0.99650 0.76447 1.00000
  Te1 Te 0.39291 0.33694 0.50764 1.00000
  H1 H 0.93805 0.82098 0.59749 1.00000
  Ir1 Ir 0.00051 0.55795 0.72536 1.00000
  Se1 Se 0.11484 0.11014 0.95573 1.00000
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