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Ac2Ce(YTe2)3

Alexandria ALEX

Alex-ID: agm004601488 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Ce(YTe2)3
Alex-ID
agm004601488
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.67
ų
Cell a
4.4351
Å
Cell b
9.1884
Å
Cell c
10.1734
Å
α angle
105.24
°
β angle
102.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ce(YTe2)3
Ac
2.00 · 16.7%
Ce
1.00 · 8.3%
Y
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.3766
eV/atom
Corrected total energy
-68.9092
eV
Raw total energy
-68.9092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
12.2410
Total magnetisation
1.4140
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce4YTe5 AcTe YTe

Computed at

2022-07-02 10:41:10.855788

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: agm004601488).

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 agm004601488
data_agm004601488
_cell_length_a     4.43508
_cell_length_b     9.18842
_cell_length_c     10.17340
_cell_angle_alpha  105.23656
_cell_angle_beta   102.59010
_cell_angle_gamma  90.00000
_cell_volume       389.66578
_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
  Ac1 Ac 0.83508 0.66866 0.67016 1.00000
  Ac2 Ac 0.16492 0.33134 0.32984 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83022 0.16268 0.66043 1.00000
  Y3 Y 0.16978 0.83732 0.33957 1.00000
  Te1 Te 0.33199 0.93271 0.66398 1.00000
  Te2 Te 0.66145 0.59868 0.32290 1.00000
  Te3 Te 0.66801 0.06729 0.33602 1.00000
  Te4 Te 0.99259 0.25434 0.98518 1.00000
  Te5 Te 0.00741 0.74566 0.01482 1.00000
  Te6 Te 0.33855 0.40132 0.67710 1.00000
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