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Ac4Te3(OF)2

Alexandria ALEX

Alex-ID: agm025286162 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ac4Te3(OF)2
Alex-ID
agm025286162
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
287.04
ų
Cell a
4.4057
Å
Cell b
4.4057
Å
Cell c
17.0756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Te3(OF)2
Ac
4.00 · 36.4%
Te
3.00 · 27.3%
O
2.00 · 18.2%
F
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-3.0368
eV/atom
Corrected total energy
-72.0213
eV
Raw total energy
-70.6167
eV

Electronic Structure

Indirect band gap
1.3104
eV
Direct band gap
1.3422
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_38_spg164

Decomposition

Ac2TeO2 AcTeF

Computed at

2025-01-21 12:39:02

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: agm025286162).

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 agm025286162
data_agm025286162
_cell_length_a     4.40574
_cell_length_b     4.40574
_cell_length_c     17.07561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       287.04133
_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 0.66667 0.33333 0.13719 1.00000
  Ac2 Ac 0.33333 0.66667 0.86281 1.00000
  Ac3 Ac 0.66667 0.33333 0.59029 1.00000
  Ac4 Ac 0.33333 0.66667 0.40971 1.00000
  Te1 Te 0.00000 0.00000 0.72577 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.27423 1.00000
  O1 O 0.66667 0.33333 0.44724 1.00000
  O2 O 0.33333 0.66667 0.55276 1.00000
  F1 F 0.66667 0.33333 0.86283 1.00000
  F2 F 0.33333 0.66667 0.13717 1.00000
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