HoTa(PN3)2

Alexandria ALEX

Alex-ID: agm017202163 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

HoTa(PN3)2

Alex-ID

agm017202163

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

224.64

Å³

Cell a

6.6400

Cell b

6.6400

Cell c

5.3176

α angle

78.52

β angle

101.48

γ angle

96.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HoTa(PN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.2207

eV/atom

Corrected total energy

-174.3448

Raw total energy

-174.3448

Electronic Structure

Indirect band gap

2.0991

Direct band gap

2.3313

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

HoN6 Ho3PN5 Ho(TaN2)2 P3N5

Computed at

2024-12-05 12:59:38

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: agm017202163).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017202163
data_agm017202163
_cell_length_a     6.63998
_cell_length_b     6.63998
_cell_length_c     5.31757
_cell_angle_alpha  78.52438
_cell_angle_beta   101.47562
_cell_angle_gamma  96.03923
_cell_volume       224.64185
_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 0.17632 0.17632 0.75000 1.00000
  Ho2 Ho 0.82368 0.82368 0.25000 1.00000
  Ta1 Ta 0.60882 0.60882 0.75000 1.00000
  Ta2 Ta 0.39118 0.39118 0.25000 1.00000
  P1 P 0.87436 0.30103 0.23091 1.00000
  P2 P 0.30103 0.87436 0.26909 1.00000
  P3 P 0.12564 0.69897 0.76909 1.00000
  P4 P 0.69897 0.12564 0.73091 1.00000
  N1 N 0.61670 0.88807 0.82052 1.00000
  N2 N 0.88807 0.61670 0.67948 1.00000
  N3 N 0.38330 0.11193 0.17948 1.00000
  N4 N 0.11193 0.38330 0.32052 1.00000
  N5 N 0.87226 0.16937 0.99421 1.00000
  N6 N 0.16937 0.87226 0.50579 1.00000
  N7 N 0.12774 0.83063 0.00579 1.00000
  N8 N 0.83063 0.12774 0.49421 1.00000
  N9 N 0.52532 0.29549 0.64216 1.00000
  N10 N 0.29549 0.52532 0.85784 1.00000
  N11 N 0.47468 0.70451 0.35784 1.00000
  N12 N 0.70451 0.47468 0.14216 1.00000

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