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KBeCrTe3

Alexandria ALEX

Alex-ID: agm005036611 · Space group: P2_1/m (#11)

Basic Information

Formula
KBeCrTe3
Alex-ID
agm005036611
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
332.95
ų
Cell a
3.9285
Å
Cell b
9.5534
Å
Cell c
9.8500
Å
α angle
115.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBeCrTe3
K
2.00 · 16.7%
Be
2.00 · 16.7%
Cr
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-0.3574
eV/atom
Corrected total energy
-52.0428
eV
Raw total energy
-52.0428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0488
eV
DOS at Fermi level
1.8857
Total magnetisation
1.9719
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

K2BeTe2 BeTe K3(CrTe2)5 Be2Cr

Computed at

2022-07-05 11:53:28.646369

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: agm005036611).

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 agm005036611
data_agm005036611
_cell_length_a     3.92852
_cell_length_b     9.55337
_cell_length_c     9.85003
_cell_angle_alpha  115.75792
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.94578
_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 0.25000 0.18001 0.23230 1.00000
  K2 K 0.75000 0.81999 0.76770 1.00000
  Be1 Be 0.25000 0.07385 0.58558 1.00000
  Be2 Be 0.75000 0.92615 0.41442 1.00000
  Cr1 Cr 0.25000 0.61895 0.11479 1.00000
  Cr2 Cr 0.75000 0.38105 0.88521 1.00000
  Te1 Te 0.75000 0.83665 0.14419 1.00000
  Te2 Te 0.25000 0.16335 0.85581 1.00000
  Te3 Te 0.25000 0.78404 0.44585 1.00000
  Te4 Te 0.75000 0.21596 0.55415 1.00000
  Te5 Te 0.75000 0.46055 0.16818 1.00000
  Te6 Te 0.25000 0.53945 0.83182 1.00000
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