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HfTcP

Alexandria ALEX

Alex-ID: agm005661875 · Space group: Ima2 (#46)

Basic Information

Formula
HfTcP
Alex-ID
agm005661875
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
275.48
ų
Cell a
6.6987
Å
Cell b
7.0994
Å
Cell c
7.5745
Å
α angle
117.95
°
β angle
116.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTcP
Hf
6.00 · 33.3%
Tc
6.00 · 33.3%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0463
eV/atom
Corrected total energy
-173.2084
eV
Raw total energy
-173.2084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
8.7265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_273_spg46

Decomposition

HfTcP

Computed at

2023-06-18 06:36:35.350602

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: agm005661875).

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 agm005661875
data_agm005661875
_cell_length_a     6.69869
_cell_length_b     7.09944
_cell_length_c     7.57448
_cell_angle_alpha  117.94616
_cell_angle_beta   116.24355
_cell_angle_gamma  90.00000
_cell_volume       275.47788
_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
  Hf1 Hf 0.75127 0.04102 0.58205 1.00000
  Hf2 Hf 0.16922 0.95898 0.41795 1.00000
  Hf3 Hf 0.34531 0.75196 0.00393 1.00000
  Hf4 Hf 0.34138 0.24804 0.99607 1.00000
  Hf5 Hf 0.15771 0.44988 0.39976 1.00000
  Hf6 Hf 0.75795 0.55012 0.60024 1.00000
  Tc1 Tc 0.00011 1.00000 1.00000 1.00000
  Tc2 Tc 0.00011 0.50000 1.00000 1.00000
  Tc3 Tc 0.50711 0.39475 0.75256 1.00000
  Tc4 Tc 0.75455 0.60525 0.24744 1.00000
  Tc5 Tc 0.75455 0.14219 0.24744 1.00000
  Tc6 Tc 0.50711 0.85781 0.75256 1.00000
  P1 P 0.73339 0.23563 0.97125 1.00000
  P2 P 0.76213 0.76437 0.02875 1.00000
  P3 P 0.42168 0.16888 0.33451 1.00000
  P4 P 0.08716 0.83112 0.66549 1.00000
  P5 P 0.08716 0.33437 0.66549 1.00000
  P6 P 0.42168 0.66563 0.33451 1.00000
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