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TaTe4P

Alexandria ALEX

Alex-ID: agm005509719 · Space group: P-1 (#2)

Basic Information

Formula
TaTe4P
Alex-ID
agm005509719
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
376.25
ų
Cell a
6.5661
Å
Cell b
8.5068
Å
Cell c
8.5632
Å
α angle
54.40
°
β angle
75.77
°
γ angle
78.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTe4P
P
2.00 · 16.7%
Te
8.00 · 66.7%
Ta
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
-0.1287
eV/atom
Corrected total energy
-61.2024
eV
Raw total energy
-61.2024
eV

Electronic Structure

Indirect band gap
0.1138
eV
Direct band gap
0.2331
eV
DOS at Fermi level
1.6586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_707_spg2

Decomposition

Te TaP

Computed at

2023-04-25 18:47:49

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: agm005509719).

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 agm005509719
data_agm005509719
_cell_length_a     6.56609
_cell_length_b     8.50682
_cell_length_c     8.56318
_cell_angle_alpha  54.39559
_cell_angle_beta   75.77079
_cell_angle_gamma  78.96434
_cell_volume       376.25235
_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
  P1 P 0.36251 0.04992 0.43261 1.00000
  P2 P 0.63749 0.95008 0.56739 1.00000
  Te1 Te 0.43680 0.79635 0.35176 1.00000
  Te2 Te 0.56320 0.20365 0.64824 1.00000
  Te3 Te 0.43490 0.29179 0.98637 1.00000
  Te4 Te 0.56510 0.70821 0.01363 1.00000
  Te5 Te 0.10390 0.86227 0.81105 1.00000
  Te6 Te 0.89610 0.13773 0.18895 1.00000
  Te7 Te 0.99278 0.33588 0.76887 1.00000
  Te8 Te 0.00722 0.66412 0.23113 1.00000
  Ta1 Ta 0.25204 0.99970 0.00148 1.00000
  Ta2 Ta 0.74796 0.00030 0.99852 1.00000
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