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AcCe4Te5

Alexandria ALEX

Alex-ID: agm063701094 · Space group: I4/m (#87)

Basic Information

Formula
AcCe4Te5
Alex-ID
agm063701094
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
332.44
ų
Cell a
7.8735
Å
Cell b
7.8735
Å
Cell c
7.8735
Å
α angle
99.63
°
β angle
99.63
°
γ angle
131.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe4Te5
Ac
1.00 · 10.0%
Ce
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.3772
eV/atom
Corrected total energy
-57.3243
eV
Raw total energy
-57.3243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
30.0310
Total magnetisation
4.7702
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

AcCe3Te4 CeTe

Computed at

2025-02-06 18:04:18

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: agm063701094).

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 agm063701094
data_agm063701094
_cell_length_a     7.87348
_cell_length_b     7.87348
_cell_length_c     7.87348
_cell_angle_alpha  99.62726
_cell_angle_beta   99.62726
_cell_angle_gamma  131.72258
_cell_volume       332.44403
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.20038 0.60372 0.80410 1.00000
  Ce2 Ce 0.39628 0.20038 0.59665 1.00000
  Ce3 Ce 0.60372 0.79962 0.40335 1.00000
  Ce4 Ce 0.79962 0.39628 0.19590 1.00000
  Te1 Te 0.69186 0.10165 0.79351 1.00000
  Te2 Te 0.89835 0.69186 0.59021 1.00000
  Te3 Te 0.10165 0.30814 0.40979 1.00000
  Te4 Te 0.30814 0.89835 0.20649 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
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