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Tb2Ho5Tm

Alexandria ALEX

Alex-ID: agm017124969 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb2Ho5Tm
Alex-ID
agm017124969
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
986.10
ų
Cell a
7.0753
Å
Cell b
11.3939
Å
Cell c
12.2321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5Tm
Tb
8.00 · 25.0%
Ho
20.00 · 62.5%
Tm
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-146.3832
eV
Raw total energy
-146.3832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
42.1925
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2025-02-03 08:11:47

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: agm017124969).

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 agm017124969
data_agm017124969
_cell_length_a     7.07530
_cell_length_b     11.39390
_cell_length_c     12.23212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       986.09561
_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 0.50025 0.25020 1.00000
  Tb2 Tb 0.00000 0.49975 0.74980 1.00000
  Tb3 Tb 0.00000 0.99975 0.75020 1.00000
  Tb4 Tb 0.00000 0.00025 0.24980 1.00000
  Tb5 Tb 0.74946 0.50000 0.00000 1.00000
  Tb6 Tb 0.25054 0.00000 0.50000 1.00000
  Tb7 Tb 0.25054 0.50000 0.00000 1.00000
  Tb8 Tb 0.74946 0.00000 0.50000 1.00000
  Ho1 Ho 0.74909 0.75024 0.16653 1.00000
  Ho2 Ho 0.74909 0.24976 0.83347 1.00000
  Ho3 Ho 0.25091 0.74976 0.66653 1.00000
  Ho4 Ho 0.25091 0.25024 0.33347 1.00000
  Ho5 Ho 0.25091 0.24976 0.83347 1.00000
  Ho6 Ho 0.25091 0.75024 0.16653 1.00000
  Ho7 Ho 0.74909 0.25024 0.33347 1.00000
  Ho8 Ho 0.74909 0.74976 0.66653 1.00000
  Ho9 Ho 0.50000 0.74977 0.41611 1.00000
  Ho10 Ho 0.50000 0.25023 0.58389 1.00000
  Ho11 Ho 0.50000 0.75023 0.91611 1.00000
  Ho12 Ho 0.50000 0.24977 0.08389 1.00000
  Ho13 Ho 0.00000 0.74973 0.41705 1.00000
  Ho14 Ho 0.00000 0.25027 0.58295 1.00000
  Ho15 Ho 0.00000 0.75027 0.91705 1.00000
  Ho16 Ho 0.00000 0.24973 0.08295 1.00000
  Ho17 Ho 0.74945 0.50000 0.50000 1.00000
  Ho18 Ho 0.25055 0.00000 0.00000 1.00000
  Ho19 Ho 0.25055 0.50000 0.50000 1.00000
  Ho20 Ho 0.74945 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00027 0.24963 1.00000
  Tm2 Tm 0.50000 0.99973 0.75037 1.00000
  Tm3 Tm 0.50000 0.49973 0.74963 1.00000
  Tm4 Tm 0.50000 0.50027 0.25037 1.00000
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