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TbHfP2

Alexandria ALEX

Alex-ID: agm033579552 · Space group: Fd-3m (#227)

Basic Information

Formula
TbHfP2
Alex-ID
agm033579552
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
323.23
ų
Cell a
7.7033
Å
Cell b
7.7033
Å
Cell c
7.7033
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHfP2
Tb
4.00 · 25.0%
Hf
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.4473
eV/atom
Corrected total energy
-124.7791
eV
Raw total energy
-124.7791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_10435_spg141

Decomposition

Tb5HfP6 HfP

Computed at

2025-03-09 04:46:50

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: agm033579552).

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 agm033579552
data_agm033579552
_cell_length_a     7.70329
_cell_length_b     7.70329
_cell_length_c     7.70329
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       323.23104
_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 0.12500 0.62500 0.12500 1.00000
  Tb2 Tb 0.12500 0.12500 0.62500 1.00000
  Tb3 Tb 0.12500 0.12500 0.12500 1.00000
  Tb4 Tb 0.62500 0.12500 0.12500 1.00000
  Hf1 Hf 0.62500 0.12500 0.62500 1.00000
  Hf2 Hf 0.62500 0.62500 0.12500 1.00000
  Hf3 Hf 0.62500 0.62500 0.62500 1.00000
  Hf4 Hf 0.12500 0.62500 0.62500 1.00000
  P1 P 0.38164 0.38164 0.38164 1.00000
  P2 P 0.85508 0.38164 0.38164 1.00000
  P3 P 0.39492 0.86836 0.86836 1.00000
  P4 P 0.86836 0.86836 0.86836 1.00000
  P5 P 0.38164 0.38164 0.85508 1.00000
  P6 P 0.38164 0.85508 0.38164 1.00000
  P7 P 0.86836 0.39492 0.86836 1.00000
  P8 P 0.86836 0.86836 0.39492 1.00000
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