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K2TaBeS5

Alexandria ALEX

Alex-ID: agm005159358 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2TaBeS5
Alex-ID
agm005159358
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
450.15
ų
Cell a
3.5306
Å
Cell b
10.0720
Å
Cell c
12.8581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TaBeS5
K
4.00 · 22.2%
Ta
2.00 · 11.1%
Be
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-1.3125
eV/atom
Corrected total energy
-100.4653
eV
Raw total energy
-93.8307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8371
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

KTaS3 K3Ta2S11 K3TaS4 BeS

Computed at

2023-01-21 05:37:30.878834

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: agm005159358).

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 agm005159358
data_agm005159358
_cell_length_a     3.53056
_cell_length_b     10.07200
_cell_length_c     12.85807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.09413
_cell_volume       450.15286
_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 0.88883 0.77766 0.79555 1.00000
  K2 K 0.11915 0.23831 0.68587 1.00000
  K3 K 0.11117 0.22234 0.29555 1.00000
  K4 K 0.88085 0.76169 0.18587 1.00000
  Ta1 Ta 0.77853 0.55705 0.51368 1.00000
  Ta2 Ta 0.22147 0.44295 0.01368 1.00000
  Be1 Be 0.58917 0.17834 0.94559 1.00000
  Be2 Be 0.41083 0.82166 0.44559 1.00000
  S1 S 0.33457 0.66914 0.99147 1.00000
  S2 S 0.69457 0.38914 0.88302 1.00000
  S3 S 0.52138 0.04277 0.82756 1.00000
  S4 S 0.28593 0.57186 0.64618 1.00000
  S5 S 0.91375 0.82750 0.53505 1.00000
  S6 S 0.66543 0.33086 0.49147 1.00000
  S7 S 0.30543 0.61086 0.38302 1.00000
  S8 S 0.47862 0.95723 0.32756 1.00000
  S9 S 0.71407 0.42814 0.14618 1.00000
  S10 S 0.08625 0.17250 0.03505 1.00000
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