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TbHf(PN3)2

Alexandria ALEX

Alex-ID: agm014740580 · Space group: C2/c (#15)

Basic Information

Formula
TbHf(PN3)2
Alex-ID
agm014740580
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
235.15
ų
Cell a
6.7580
Å
Cell b
6.7580
Å
Cell c
5.3419
Å
α angle
79.26
°
β angle
100.74
°
γ angle
94.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHf(PN3)2
Tb
2.00 · 10.0%
Hf
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1904
eV/atom
Corrected total energy
-170.0491
eV
Raw total energy
-170.0491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.2929
Total magnetisation
1.6832
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

TbHf(PN3)2

Computed at

2025-01-22 21:47:31

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: agm014740580).

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 agm014740580
data_agm014740580
_cell_length_a     6.75797
_cell_length_b     6.75797
_cell_length_c     5.34186
_cell_angle_alpha  79.25977
_cell_angle_beta   100.74023
_cell_angle_gamma  94.96946
_cell_volume       235.15065
_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
  Tb1 Tb 0.17522 0.17522 0.25000 1.00000
  Tb2 Tb 0.82478 0.82478 0.75000 1.00000
  Hf1 Hf 0.59930 0.59930 0.25000 1.00000
  Hf2 Hf 0.40070 0.40070 0.75000 1.00000
  P1 P 0.87189 0.30113 0.73147 1.00000
  P2 P 0.30113 0.87189 0.76853 1.00000
  P3 P 0.12811 0.69887 0.26853 1.00000
  P4 P 0.69887 0.12811 0.23147 1.00000
  N1 N 0.62333 0.89538 0.31974 1.00000
  N2 N 0.89538 0.62333 0.18026 1.00000
  N3 N 0.37667 0.10462 0.68026 1.00000
  N4 N 0.10462 0.37667 0.81974 1.00000
  N5 N 0.86961 0.17027 0.49366 1.00000
  N6 N 0.17027 0.86961 0.00634 1.00000
  N7 N 0.13039 0.82973 0.50634 1.00000
  N8 N 0.82973 0.13039 0.99366 1.00000
  N9 N 0.52542 0.29071 0.15045 1.00000
  N10 N 0.29071 0.52542 0.34955 1.00000
  N11 N 0.47458 0.70929 0.84955 1.00000
  N12 N 0.70929 0.47458 0.65045 1.00000
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