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PmTe2Au

Alexandria ALEX

Alex-ID: agm005709287 · Space group: Pbcm (#57)

Basic Information

Formula
PmTe2Au
Alex-ID
agm005709287
Elements
3
Sites
16
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
457.04
ų
Cell a
6.7593
Å
Cell b
8.5841
Å
Cell c
7.8770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTe2Au
Pm
4.00 · 25.0%
Te
8.00 · 50.0%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9354
eV/atom
Corrected total energy
-72.2118
eV
Raw total energy
-72.2118
eV

Electronic Structure

Indirect band gap
0.5651
eV
Direct band gap
0.6669
eV
DOS at Fermi level
-0.0466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8377_spg14

Decomposition

PmTe2Au

Computed at

2023-07-13 17:18:40.547791

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: agm005709287).

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 agm005709287
data_agm005709287
_cell_length_a     6.75934
_cell_length_b     8.58405
_cell_length_c     7.87697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.04328
_cell_volume       457.04197
_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 0.82121 0.24973 0.95712 1.00000
  Pm2 Pm 0.17879 0.25027 0.45712 1.00000
  Pm3 Pm 0.17879 0.75027 0.04288 1.00000
  Pm4 Pm 0.82121 0.74973 0.54288 1.00000
  Te1 Te 0.08103 0.00002 0.74987 1.00000
  Te2 Te 0.91897 0.49998 0.24987 1.00000
  Te3 Te 0.91897 0.99998 0.25013 1.00000
  Te4 Te 0.08103 0.50002 0.75013 1.00000
  Te5 Te 0.36221 0.25034 0.07583 1.00000
  Te6 Te 0.36221 0.75034 0.42417 1.00000
  Te7 Te 0.63779 0.74966 0.92417 1.00000
  Te8 Te 0.63779 0.24966 0.57583 1.00000
  Au1 Au 0.50284 0.99973 0.75040 1.00000
  Au2 Au 0.49716 0.00027 0.24960 1.00000
  Au3 Au 0.49716 0.50027 0.25040 1.00000
  Au4 Au 0.50284 0.49973 0.74960 1.00000
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