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Tb4YHo2

Alexandria ALEX

Alex-ID: agm079088461 · Space group: P3m1 (#156)

Basic Information

Formula
Tb4YHo2
Alex-ID
agm079088461
Elements
3
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
222.49
ų
Cell a
3.5812
Å
Cell b
3.5812
Å
Cell c
20.0329
Å
α angle
89.99
°
β angle
90.01
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4YHo2
Tb
4.00 · 57.1%
Y
1.00 · 14.3%
Ho
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0038
eV/atom
Corrected total energy
-34.1229
eV
Raw total energy
-34.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.8902
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C4_5932_spg160

Decomposition

Tb5Y Tb2Ho Y5Ho

Computed at

2025-01-10 09:56:56

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: agm079088461).

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 agm079088461
data_agm079088461
_cell_length_a     3.58120
_cell_length_b     3.58120
_cell_length_c     20.03289
_cell_angle_alpha  89.98616
_cell_angle_beta   90.01384
_cell_angle_gamma  120.00379
_cell_volume       222.49224
_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 0.93219 0.06781 0.96820 1.00000
  Tb2 Tb 0.26553 0.73447 0.53981 1.00000
  Tb3 Tb 0.93274 0.06726 0.68425 1.00000
  Tb4 Tb 0.59910 0.40090 0.11178 1.00000
  Y1 Y 0.59960 0.40040 0.39543 1.00000
  Ho1 Ho 0.59901 0.40099 0.82672 1.00000
  Ho2 Ho 0.26604 0.73396 0.25362 1.00000
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