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Tb2HoTm5Zr

Alexandria ALEX

Alex-ID: agm005164374 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2HoTm5Zr
Alex-ID
agm005164374
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
545.13
ų
Cell a
5.4577
Å
Cell b
10.4288
Å
Cell c
9.9235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoTm5Zr
Tb
4.00 · 22.2%
Ho
2.00 · 11.1%
Tm
10.00 · 55.6%
Zr
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
0.1770
eV/atom
Corrected total energy
-86.3119
eV
Raw total energy
-86.3119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
26.6023
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb2Ho HoTm5 Tb5Tm TmZr5

Computed at

2023-01-19 23:35:54.525848

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: agm005164374).

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 agm005164374
data_agm005164374
_cell_length_a     5.45768
_cell_length_b     10.42879
_cell_length_c     9.92346
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.16881
_cell_volume       545.13445
_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 0.88883 0.77766 0.81211 1.00000
  Tb2 Tb 0.12035 0.24070 0.73337 1.00000
  Tb3 Tb 0.11117 0.22234 0.31211 1.00000
  Tb4 Tb 0.87965 0.75930 0.23337 1.00000
  Ho1 Ho 0.59579 0.19157 0.94889 1.00000
  Ho2 Ho 0.40421 0.80843 0.44889 1.00000
  Tm1 Tm 0.36748 0.73496 0.02307 1.00000
  Tm2 Tm 0.73215 0.46430 0.83224 1.00000
  Tm3 Tm 0.48186 0.96373 0.73959 1.00000
  Tm4 Tm 0.29946 0.59891 0.70108 1.00000
  Tm5 Tm 0.98419 0.96839 0.51499 1.00000
  Tm6 Tm 0.63252 0.26504 0.52307 1.00000
  Tm7 Tm 0.26785 0.53570 0.33224 1.00000
  Tm8 Tm 0.51814 0.03627 0.23959 1.00000
  Tm9 Tm 0.70054 0.40109 0.20108 1.00000
  Tm10 Tm 0.01581 0.03161 0.01499 1.00000
  Zr1 Zr 0.80954 0.61908 0.51863 1.00000
  Zr2 Zr 0.19046 0.38092 0.01863 1.00000
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