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KTmZrSe4

Alexandria ALEX

Alex-ID: agm096132355 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
KTmZrSe4
Alex-ID
agm096132355
Elements
4
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
220.52
ų
Cell a
6.8891
Å
Cell b
3.9870
Å
Cell c
8.3656
Å
α angle
90.00
°
β angle
106.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTmZrSe4
K
1.00 · 14.3%
Tm
1.00 · 14.3%
Zr
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5793
eV/atom
Corrected total energy
-39.1391
eV
Raw total energy
-39.1391
eV

Electronic Structure

Indirect band gap
0.9498
eV
Direct band gap
0.9498
eV
DOS at Fermi level
-0.0096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_323_spg6

Decomposition

KTmZrSe4

Computed at

2025-04-18 03:03:20

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: agm096132355).

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 agm096132355
data_agm096132355
_cell_length_a     6.88909
_cell_length_b     3.98696
_cell_length_c     8.36559
_cell_angle_alpha  90.00000
_cell_angle_beta   106.31267
_cell_angle_gamma  90.00000
_cell_volume       220.52358
_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 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.75608 0.50000 0.80407 1.00000
  Se2 Se 0.24392 0.50000 0.19593 1.00000
  Se3 Se 0.27666 0.00000 0.80739 1.00000
  Se4 Se 0.72334 0.00000 0.19261 1.00000
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