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KAc(CeTe2)2

Alexandria ALEX

Alex-ID: agm004861673 · Space group: P2/m (#10)

Basic Information

Formula
KAc(CeTe2)2
Alex-ID
agm004861673
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
286.84
ų
Cell a
4.5918
Å
Cell b
8.2116
Å
Cell c
8.0250
Å
α angle
71.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAc(CeTe2)2
K
1.00 · 12.5%
Ac
1.00 · 12.5%
Ce
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-1.3715
eV/atom
Corrected total energy
-40.6171
eV
Raw total energy
-40.6171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
17.1727
Total magnetisation
-2.5641
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

KAcTe2 CeTe

Computed at

2022-07-16 17:16:40.010314

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: agm004861673).

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 agm004861673
data_agm004861673
_cell_length_a     4.59176
_cell_length_b     8.21162
_cell_length_c     8.02497
_cell_angle_alpha  71.43319
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       286.83879
_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 0.50000 1.00000 1.00000
  Ac1 Ac 0.00000 0.49999 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 1.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.76865 0.73961 1.00000
  Te2 Te 1.00000 0.23135 0.26039 1.00000
  Te3 Te 0.50000 0.76392 0.24662 1.00000
  Te4 Te 0.50000 0.23608 0.75338 1.00000
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