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Tb2Er3HfP6

Alexandria ALEX

Alex-ID: agm048647482 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Er3HfP6
Alex-ID
agm048647482
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.41
ų
Cell a
6.8179
Å
Cell b
6.8179
Å
Cell c
6.8097
Å
α angle
80.35
°
β angle
99.65
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er3HfP6
Tb
2.00 · 16.7%
Er
3.00 · 25.0%
Hf
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.5589
eV/atom
Corrected total energy
-84.0728
eV
Raw total energy
-84.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tb3Er2HfP6 Er5HfP6

Computed at

2025-04-01 16:11:22

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: agm048647482).

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 agm048647482
data_agm048647482
_cell_length_a     6.81788
_cell_length_b     6.81788
_cell_length_c     6.80973
_cell_angle_alpha  80.35114
_cell_angle_beta   99.64886
_cell_angle_gamma  60.04456
_cell_volume       258.40874
_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 0.33426 0.33426 0.50000 1.00000
  Tb2 Tb 0.66574 0.66574 0.50000 1.00000
  Er1 Er 0.16948 0.16948 0.00000 1.00000
  Er2 Er 0.83052 0.83052 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  P1 P 0.40297 0.91849 0.74558 1.00000
  P2 P 0.23782 0.76218 0.25272 1.00000
  P3 P 0.59703 0.08151 0.25442 1.00000
  P4 P 0.08151 0.59703 0.74558 1.00000
  P5 P 0.76218 0.23782 0.74728 1.00000
  P6 P 0.91849 0.40297 0.25442 1.00000
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