Navigation

HEAS Data Platform · Materials Science Database

AcTe2Se

Alexandria ALEX

Alex-ID: agm005706003 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcTe2Se
Alex-ID
agm005706003
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
268.17
ų
Cell a
4.4101
Å
Cell b
4.4099
Å
Cell c
13.9653
Å
α angle
90.00
°
β angle
99.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTe2Se
Ac
2.00 · 25.0%
Te
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2528
eV/atom
Corrected total energy
-37.7873
eV
Raw total energy
-37.7873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
1.6249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_371_spg11

Decomposition

AcTe2Se

Computed at

2023-07-13 11:52:54.237343

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: agm005706003).

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 agm005706003
data_agm005706003
_cell_length_a     4.41011
_cell_length_b     4.40991
_cell_length_c     13.96527
_cell_angle_alpha  90.00005
_cell_angle_beta   99.11060
_cell_angle_gamma  89.99988
_cell_volume       268.17298
_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 0.17943 0.25000 0.35888 1.00000
  Ac2 Ac 0.82057 0.75000 0.64112 1.00000
  Te1 Te 0.57770 0.25000 0.15673 1.00000
  Te2 Te 0.42230 0.75000 0.84327 1.00000
  Te3 Te 0.07775 0.75000 0.15663 1.00000
  Te4 Te 0.92225 0.25000 0.84337 1.00000
  Se1 Se 0.70529 0.75000 0.41062 1.00000
  Se2 Se 0.29471 0.25000 0.58938 1.00000
Get direct link