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Pm3InTe2

Alexandria ALEX

Alex-ID: agm005651133 · Space group: Immm (#71)

Basic Information

Formula
Pm3InTe2
Alex-ID
agm005651133
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
190.45
ų
Cell a
4.3527
Å
Cell b
6.3315
Å
Cell c
7.9072
Å
α angle
113.60
°
β angle
105.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3InTe2
Pm
3.00 · 50.0%
In
1.00 · 16.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.1069
eV/atom
Corrected total energy
-29.9464
eV
Raw total energy
-29.9464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
1.1726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Pm4InTe3 Pm2InTe

Computed at

2023-08-18 21:52:12.034578

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: agm005651133).

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 agm005651133
data_agm005651133
_cell_length_a     4.35268
_cell_length_b     6.33155
_cell_length_c     7.90723
_cell_angle_alpha  113.60061
_cell_angle_beta   105.98881
_cell_angle_gamma  89.99972
_cell_volume       190.45499
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.16685 0.16694 0.33388 1.00000
  Pm3 Pm 0.83315 0.83306 0.66612 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.16742 0.66732 0.33463 1.00000
  Te2 Te 0.83258 0.33268 0.66537 1.00000
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