Navigation

HEAS Data Platform · Materials Science Database

Pa3(InTe4)2

Alexandria ALEX

Alex-ID: agm005641570 · Space group: Cmmm (#65)

Basic Information

Formula
Pa3(InTe4)2
Alex-ID
agm005641570
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
441.47
ų
Cell a
5.2790
Å
Cell b
10.6523
Å
Cell c
9.4868
Å
α angle
124.15
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(InTe4)2
Pa
3.00 · 23.1%
In
2.00 · 15.4%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.6094
eV/atom
Corrected total energy
-67.0907
eV
Raw total energy
-67.0907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
6.8711
Total magnetisation
1.2179
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

InTe PaTe2

Computed at

2023-06-18 17:22:15.230087

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: agm005641570).

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 agm005641570
data_agm005641570
_cell_length_a     5.27900
_cell_length_b     10.65230
_cell_length_c     9.48679
_cell_angle_alpha  124.15308
_cell_angle_beta   89.99317
_cell_angle_gamma  90.00000
_cell_volume       441.47287
_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
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.27234 0.99979 1.00000
  Pa3 Pa 1.00000 0.72766 0.00021 1.00000
  In1 In 0.49992 0.25813 0.51599 1.00000
  In2 In 0.50008 0.74187 0.48401 1.00000
  Te1 Te 0.99994 0.62110 0.24242 1.00000
  Te2 Te 0.00006 0.37890 0.75758 1.00000
  Te3 Te 0.99997 0.10786 0.21556 1.00000
  Te4 Te 0.00003 0.89214 0.78444 1.00000
  Te5 Te 0.50003 0.64330 0.77614 1.00000
  Te6 Te 0.50003 0.13251 0.77580 1.00000
  Te7 Te 0.49997 0.86749 0.22420 1.00000
  Te8 Te 0.49997 0.35670 0.22386 1.00000
Get direct link