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Tb3Ho2N4

Alexandria ALEX

Alex-ID: agm005691000 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb3Ho2N4
Alex-ID
agm005691000
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
152.72
ų
Cell a
3.4898
Å
Cell b
3.4898
Å
Cell c
14.4795
Å
α angle
90.07
°
β angle
89.93
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho2N4
Tb
3.00 · 33.3%
Ho
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-1.6554
eV/atom
Corrected total energy
-69.7623
eV
Raw total energy
-69.7623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
4.6807
Total magnetisation
0.3565
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Tb6N5 Tb HoN

Computed at

2023-06-27 19:26:05.226423

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: agm005691000).

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 agm005691000
data_agm005691000
_cell_length_a     3.48981
_cell_length_b     3.48981
_cell_length_c     14.47945
_cell_angle_alpha  90.07330
_cell_angle_beta   89.92670
_cell_angle_gamma  119.99896
_cell_volume       152.71828
_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 0.66551 0.33449 0.38285 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.33449 0.66551 0.61715 1.00000
  Ho1 Ho 0.66722 0.33278 0.80949 1.00000
  Ho2 Ho 0.33278 0.66722 0.19051 1.00000
  N1 N 0.33362 0.66638 0.89894 1.00000
  N2 N 0.99903 0.00097 0.29815 1.00000
  N3 N 0.00097 0.99903 0.70185 1.00000
  N4 N 0.66638 0.33362 0.10106 1.00000
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