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TbY2HoN4

Alexandria ALEX

Alex-ID: agm012393232 · Space group: Imma (#74)

Basic Information

Formula
TbY2HoN4
Alex-ID
agm012393232
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
237.66
ų
Cell a
6.9528
Å
Cell b
6.9528
Å
Cell c
6.9528
Å
α angle
120.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2HoN4
Tb
2.00 · 12.5%
Y
4.00 · 25.0%
Ho
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.8838
eV/atom
Corrected total energy
-138.0344
eV
Raw total energy
-138.0344
eV

Electronic Structure

Indirect band gap
0.0932
eV
Direct band gap
0.0932
eV
DOS at Fermi level
0.5198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

YHo4N5 TbY4N5 Tb4YN5

Computed at

2025-02-05 17:46:20

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: agm012393232).

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 agm012393232
data_agm012393232
_cell_length_a     6.95280
_cell_length_b     6.95279
_cell_length_c     6.95280
_cell_angle_alpha  119.99970
_cell_angle_beta   120.00093
_cell_angle_gamma  89.99948
_cell_volume       237.66288
_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 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  N1 N 0.24959 0.74919 0.50040 1.00000
  N2 N 0.74879 0.74919 0.99960 1.00000
  N3 N 0.25121 0.25081 0.00040 1.00000
  N4 N 0.75041 0.25081 0.49960 1.00000
  N5 N 0.74980 0.25127 0.00147 1.00000
  N6 N 0.74980 0.74833 0.49853 1.00000
  N7 N 0.25020 0.25167 0.50147 1.00000
  N8 N 0.25020 0.74873 0.99853 1.00000
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