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Ho2PaTc3

Alexandria ALEX

Alex-ID: agm034456480 · Space group: P-3m1 (#164)

Basic Information

Formula
Ho2PaTc3
Alex-ID
agm034456480
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
118.54
ų
Cell a
4.7883
Å
Cell b
4.7883
Å
Cell c
5.9699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PaTc3
Ho
2.00 · 33.3%
Pa
1.00 · 16.7%
Tc
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
-0.1293
eV/atom
Corrected total energy
-50.5297
eV
Raw total energy
-50.5297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1956_spg2

Decomposition

Ho2PaTc2 PaTc HoTc2

Computed at

2025-04-14 13:57:08

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: agm034456480).

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 agm034456480
data_agm034456480
_cell_length_a     4.78829
_cell_length_b     4.78829
_cell_length_c     5.96992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       118.53834
_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
  Ho1 Ho 0.66667 0.33333 0.34993 1.00000
  Ho2 Ho 0.33333 0.66667 0.65007 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.66667 0.33333 0.86283 1.00000
  Tc3 Tc 0.33333 0.66667 0.13717 1.00000
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