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La(Ag3Te4)2

Alexandria ALEX

Alex-ID: agm071587201 · Space group: P-1 (#2)

Basic Information

Formula
La(Ag3Te4)2
Alex-ID
agm071587201
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
449.18
ų
Cell a
7.1374
Å
Cell b
8.8523
Å
Cell c
8.7987
Å
α angle
69.02
°
β angle
63.75
°
γ angle
67.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Ag3Te4)2
La
1.00 · 6.7%
Ag
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.2060
eV/atom
Corrected total energy
-50.2591
eV
Raw total energy
-50.2591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_304_spg166

Decomposition

LaTe3 Ag2Te Te

Computed at

2024-10-05 01:28:16.434647

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: agm071587201).

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 agm071587201
data_agm071587201
_cell_length_a     7.13742
_cell_length_b     8.85231
_cell_length_c     8.79875
_cell_angle_alpha  69.02484
_cell_angle_beta   63.74745
_cell_angle_gamma  67.76377
_cell_volume       449.18168
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.10346 0.40196 0.85179 1.00000
  Ag2 Ag 0.35640 0.57477 0.89713 1.00000
  Ag3 Ag 0.43316 0.19536 0.04342 1.00000
  Ag4 Ag 0.89654 0.59804 0.14821 1.00000
  Ag5 Ag 0.64360 0.42523 0.10287 1.00000
  Ag6 Ag 0.56684 0.80464 0.95658 1.00000
  Te1 Te 0.19465 0.16485 0.52153 1.00000
  Te2 Te 0.80535 0.83515 0.47847 1.00000
  Te3 Te 0.76356 0.34810 0.77653 1.00000
  Te4 Te 0.46177 0.11433 0.70521 1.00000
  Te5 Te 0.02250 0.76120 0.76459 1.00000
  Te6 Te 0.23644 0.65190 0.22347 1.00000
  Te7 Te 0.53823 0.88567 0.29479 1.00000
  Te8 Te 0.97750 0.23880 0.23541 1.00000
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