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TbPHN3

Alexandria ALEX

Alex-ID: agm007654760 · Space group: P-1 (#2)

Basic Information

Formula
TbPHN3
Alex-ID
agm007654760
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
162.05
ų
Cell a
5.6368
Å
Cell b
5.7161
Å
Cell c
6.0053
Å
α angle
64.20
°
β angle
76.23
°
γ angle
69.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPHN3
Tb
2.00 · 16.7%
P
2.00 · 16.7%
H
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1027
eV/atom
Corrected total energy
-87.5108
eV
Raw total energy
-87.5108
eV

Electronic Structure

Indirect band gap
3.0391
eV
Direct band gap
3.3937
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_775_spg12

Decomposition

TbPHN3

Computed at

2024-03-16 09:50:42.959474

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: agm007654760).

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 agm007654760
data_agm007654760
_cell_length_a     5.63676
_cell_length_b     5.71613
_cell_length_c     6.00532
_cell_angle_alpha  64.20296
_cell_angle_beta   76.23489
_cell_angle_gamma  69.19583
_cell_volume       162.05091
_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 0.29052 0.53070 0.76505 1.00000
  Tb2 Tb 0.70948 0.46930 0.23495 1.00000
  P1 P 0.79791 0.12767 0.91904 1.00000
  P2 P 0.20209 0.87233 0.08096 1.00000
  H1 H 0.48841 0.04414 0.24858 1.00000
  H2 H 0.51159 0.95586 0.75142 1.00000
  N1 N 0.96089 0.79184 0.02381 1.00000
  N2 N 0.55316 0.20368 0.11860 1.00000
  N3 N 0.70591 0.28336 0.64944 1.00000
  N4 N 0.29409 0.71664 0.35056 1.00000
  N5 N 0.44684 0.79632 0.88140 1.00000
  N6 N 0.03911 0.20816 0.97619 1.00000
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