Navigation

HEAS Data Platform · Materials Science Database

Ac3Te2Ru

Alexandria ALEX

Alex-ID: agm034310226 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Te2Ru
Alex-ID
agm034310226
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.18
ų
Cell a
10.4243
Å
Cell b
10.4243
Å
Cell c
9.6437
Å
α angle
75.00
°
β angle
105.00
°
γ angle
155.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Te2Ru
Ac
6.00 · 50.0%
Te
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-1.0335
eV/atom
Corrected total energy
-68.1704
eV
Raw total energy
-68.1704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
6.4003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

Ac6Te5Ru Ru Ac2Ru

Computed at

2025-04-01 18:40:51

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: agm034310226).

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 agm034310226
data_agm034310226
_cell_length_a     10.42430
_cell_length_b     10.42430
_cell_length_c     9.64367
_cell_angle_alpha  75.00116
_cell_angle_beta   104.99884
_cell_angle_gamma  155.05381
_cell_volume       426.17780
_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 0.32722 0.67278 0.87523 1.00000
  Ac2 Ac 0.67710 0.32290 0.56358 1.00000
  Ac3 Ac 0.67278 0.32722 0.12477 1.00000
  Ac4 Ac 0.02370 0.97630 0.26417 1.00000
  Ac5 Ac 0.97630 0.02370 0.73583 1.00000
  Ac6 Ac 0.32290 0.67710 0.43642 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.84324 0.15676 0.16338 1.00000
  Te4 Te 0.15676 0.84324 0.83662 1.00000
  Ru1 Ru 0.83519 0.16481 0.66664 1.00000
  Ru2 Ru 0.16481 0.83519 0.33336 1.00000
Get direct link