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Zr3Te3P

Alexandria ALEX

Alex-ID: agm005919600 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Zr3Te3P
Alex-ID
agm005919600
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
356.91
ų
Cell a
3.9121
Å
Cell b
8.1459
Å
Cell c
11.2002
Å
α angle
89.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Te3P
Zr
6.00 · 42.9%
Te
6.00 · 42.9%
P
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-1.0661
eV/atom
Corrected total energy
-95.8839
eV
Raw total energy
-95.8839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_605_spg11

Decomposition

Zr3Te3P

Computed at

2023-08-06 13:55:03.483735

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: agm005919600).

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 agm005919600
data_agm005919600
_cell_length_a     3.91206
_cell_length_b     8.14587
_cell_length_c     11.20021
_cell_angle_alpha  89.74835
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.91462
_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
  Zr1 Zr 0.25000 0.32114 0.61930 1.00000
  Zr2 Zr 0.75000 0.67886 0.38070 1.00000
  Zr3 Zr 0.25000 0.90277 0.61357 1.00000
  Zr4 Zr 0.75000 0.09723 0.38643 1.00000
  Zr5 Zr 0.25000 0.88708 0.15221 1.00000
  Zr6 Zr 0.75000 0.11292 0.84779 1.00000
  Te1 Te 0.25000 0.38495 0.36247 1.00000
  Te2 Te 0.75000 0.61505 0.63753 1.00000
  Te3 Te 0.25000 0.84855 0.87861 1.00000
  Te4 Te 0.75000 0.15145 0.12139 1.00000
  Te5 Te 0.25000 0.37350 0.87441 1.00000
  Te6 Te 0.75000 0.62650 0.12559 1.00000
  P1 P 0.25000 0.88573 0.38141 1.00000
  P2 P 0.75000 0.11427 0.61859 1.00000
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