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Tb3HoTm4

Alexandria ALEX

Alex-ID: agm045752482 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Tb3HoTm4
Alex-ID
agm045752482
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
489.90
ų
Cell a
6.1014
Å
Cell b
7.0597
Å
Cell c
11.3734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3HoTm4
Tb
6.00 · 37.5%
Ho
2.00 · 12.5%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-72.6288
eV
Raw total energy
-72.6288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
22.1148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_359_spg31

Decomposition

HoTm5 Tb5Tm Tb2Ho

Computed at

2025-01-19 10:41:32

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: agm045752482).

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 agm045752482
data_agm045752482
_cell_length_a     6.10137
_cell_length_b     7.05971
_cell_length_c     11.37339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.89653
_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 0.66732 0.31075 0.50000 1.00000
  Tb2 Tb 0.99872 0.81068 0.25062 1.00000
  Tb3 Tb 0.00128 0.31068 0.24938 1.00000
  Tb4 Tb 0.33268 0.81075 0.00000 1.00000
  Tb5 Tb 0.00128 0.31068 0.75062 1.00000
  Tb6 Tb 0.99872 0.81068 0.74938 1.00000
  Ho1 Ho 0.16725 0.05996 0.50000 1.00000
  Ho2 Ho 0.83275 0.55996 0.00000 1.00000
  Tm1 Tm 0.66725 0.81002 0.50000 1.00000
  Tm2 Tm 0.16724 0.56124 0.50000 1.00000
  Tm3 Tm 0.50025 0.06049 0.24983 1.00000
  Tm4 Tm 0.49975 0.56049 0.25017 1.00000
  Tm5 Tm 0.83276 0.06124 0.00000 1.00000
  Tm6 Tm 0.33275 0.31002 0.00000 1.00000
  Tm7 Tm 0.49975 0.56049 0.74983 1.00000
  Tm8 Tm 0.50025 0.06049 0.75017 1.00000
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