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ZrTcP

Alexandria ALEX

Alex-ID: agm005661882 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
ZrTcP
Alex-ID
agm005661882
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
140.96
ų
Cell a
3.5502
Å
Cell b
6.7712
Å
Cell c
6.7712
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcP
Zr
3.00 · 33.3%
Tc
3.00 · 33.3%
P
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0592
eV/atom
Corrected total energy
-82.5052
eV
Raw total energy
-82.5052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7463_spg189

Decomposition

ZrTcP

Computed at

2023-06-18 06:34:13.165503

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: agm005661882).

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 agm005661882
data_agm005661882
_cell_length_a     3.55018
_cell_length_b     6.77117
_cell_length_c     6.77116
_cell_angle_alpha  120.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.96377
_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 0.50000 0.40791 0.40791 1.00000
  Zr2 Zr 0.50000 1.00000 0.59209 1.00000
  Zr3 Zr 0.50000 0.59209 1.00000 1.00000
  Tc1 Tc 0.00000 0.75531 0.75531 1.00000
  Tc2 Tc 0.00000 1.00000 0.24469 1.00000
  Tc3 Tc 0.00000 0.24469 0.00000 1.00000
  P1 P 0.00000 0.33333 0.66666 1.00000
  P2 P 0.00000 0.66667 0.33333 1.00000
  P3 P 0.50000 1.00000 0.00000 1.00000
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