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Ba2AcTe4

Alexandria ALEX

Alex-ID: agm003454333 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2AcTe4
Alex-ID
agm003454333
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
615.30
ų
Cell a
4.8063
Å
Cell b
8.7655
Å
Cell c
15.1871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AcTe4
Ba
4.00 · 28.6%
Ac
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1995
eV/atom
Formation energy
-1.4316
eV/atom
Corrected total energy
-61.0832
eV
Raw total energy
-61.0832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
6.4673
Total magnetisation
1.1947
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

AcTe2 BaTe

Computed at

2022-02-20 01:41:24.944587

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: agm003454333).

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 agm003454333
data_agm003454333
_cell_length_a     4.80626
_cell_length_b     8.76546
_cell_length_c     15.18712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.91192
_cell_volume       615.30427
_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
  Ba1 Ba 0.13022 0.26045 0.43240 1.00000
  Ba2 Ba 0.86978 0.73955 0.93240 1.00000
  Ba3 Ba 0.13022 0.26045 0.06760 1.00000
  Ba4 Ba 0.86978 0.73955 0.56760 1.00000
  Ac1 Ac 0.61041 0.22082 0.75000 1.00000
  Ac2 Ac 0.38959 0.77918 0.25000 1.00000
  Te1 Te 0.77729 0.55457 0.13950 1.00000
  Te2 Te 0.77729 0.55457 0.36050 1.00000
  Te3 Te 0.22271 0.44543 0.86050 1.00000
  Te4 Te 0.22271 0.44543 0.63950 1.00000
  Te5 Te 0.98081 0.96162 0.75000 1.00000
  Te6 Te 0.01919 0.03838 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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