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Ac3ErTe6

Alexandria ALEX

Alex-ID: agm003569062 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac3ErTe6
Alex-ID
agm003569062
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
776.86
ų
Cell a
7.7415
Å
Cell b
8.6290
Å
Cell c
11.6410
Å
α angle
90.00
°
β angle
92.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3ErTe6
Ac
6.00 · 30.0%
Er
2.00 · 10.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-1.5020
eV/atom
Corrected total energy
-101.5171
eV
Raw total energy
-101.5171
eV

Electronic Structure

Indirect band gap
1.4453
eV
Direct band gap
1.5775
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

AcErTe3 Ac2Te3

Computed at

2022-04-02 13:24:17.610312

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: agm003569062).

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 agm003569062
data_agm003569062
_cell_length_a     7.74152
_cell_length_b     8.62901
_cell_length_c     11.64095
_cell_angle_alpha  90.00000
_cell_angle_beta   92.55238
_cell_angle_gamma  90.00000
_cell_volume       776.86385
_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 0.54722 0.88888 0.74181 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.45278 0.11112 0.25819 1.00000
  Ac4 Ac 0.04722 0.61112 0.24181 1.00000
  Ac5 Ac 0.00000 0.00000 0.50000 1.00000
  Ac6 Ac 0.95278 0.38888 0.75819 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.67676 0.17266 0.92320 1.00000
  Te2 Te 0.65600 0.18783 0.57152 1.00000
  Te3 Te 0.65368 0.45137 0.26422 1.00000
  Te4 Te 0.34632 0.54863 0.73578 1.00000
  Te5 Te 0.34400 0.81217 0.42848 1.00000
  Te6 Te 0.32324 0.82734 0.07680 1.00000
  Te7 Te 0.17676 0.32734 0.42320 1.00000
  Te8 Te 0.15600 0.31217 0.07152 1.00000
  Te9 Te 0.15368 0.04863 0.76422 1.00000
  Te10 Te 0.84632 0.95137 0.23578 1.00000
  Te11 Te 0.84400 0.68783 0.92848 1.00000
  Te12 Te 0.82324 0.67266 0.57680 1.00000
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