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Tb2HoErN4

Alexandria ALEX

Alex-ID: agm020713055 · Space group: Imma (#74)

Basic Information

Formula
Tb2HoErN4
Alex-ID
agm020713055
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
236.11
ų
Cell a
6.9377
Å
Cell b
6.9377
Å
Cell c
6.9377
Å
α angle
120.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoErN4
Tb
4.00 · 25.0%
Ho
2.00 · 12.5%
Er
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.8965
eV/atom
Corrected total energy
-130.7761
eV
Raw total energy
-130.7761
eV

Electronic Structure

Indirect band gap
0.0450
eV
Direct band gap
0.0450
eV
DOS at Fermi level
0.5769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ho4ErN5 HoEr4N5 Tb4HoN5

Computed at

2025-01-15 05:11:14

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: agm020713055).

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 agm020713055
data_agm020713055
_cell_length_a     6.93766
_cell_length_b     6.93766
_cell_length_c     6.93766
_cell_angle_alpha  120.00034
_cell_angle_beta   120.00167
_cell_angle_gamma  89.99826
_cell_volume       236.11145
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74857 0.75046 0.50189 1.00000
  N2 N 0.74857 0.24668 0.99811 1.00000
  N3 N 0.25143 0.75332 0.00189 1.00000
  N4 N 0.25143 0.24954 0.49811 1.00000
  N5 N 0.25369 0.75098 0.50271 1.00000
  N6 N 0.74827 0.75098 0.99729 1.00000
  N7 N 0.25173 0.24902 0.00271 1.00000
  N8 N 0.74631 0.24902 0.49729 1.00000
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