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TbHo5Tm2Zr

Alexandria ALEX

Alex-ID: agm005164372 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbHo5Tm2Zr
Alex-ID
agm005164372
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
554.78
ų
Cell a
5.5756
Å
Cell b
11.1200
Å
Cell c
9.2432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo5Tm2Zr
Tb
2.00 · 11.1%
Ho
10.00 · 55.6%
Tm
4.00 · 22.2%
Zr
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
0.1734
eV/atom
Corrected total energy
-86.9103
eV
Raw total energy
-86.9103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
23.8741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb2Ho7 HoTm5 TbHo8 TmZr5

Computed at

2023-01-20 00:06:33.304347

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: agm005164372).

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 agm005164372
data_agm005164372
_cell_length_a     5.57564
_cell_length_b     11.11997
_cell_length_c     9.24316
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.51917
_cell_volume       554.78207
_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 0.59928 0.19856 0.92666 1.00000
  Tb2 Tb 0.40072 0.80144 0.42666 1.00000
  Ho1 Ho 0.39535 0.79069 0.04591 1.00000
  Ho2 Ho 0.73149 0.46298 0.82663 1.00000
  Ho3 Ho 0.47041 0.94082 0.74852 1.00000
  Ho4 Ho 0.30360 0.60720 0.71280 1.00000
  Ho5 Ho 0.98585 0.97171 0.51155 1.00000
  Ho6 Ho 0.60465 0.20931 0.54591 1.00000
  Ho7 Ho 0.26851 0.53702 0.32663 1.00000
  Ho8 Ho 0.52959 0.05918 0.24852 1.00000
  Ho9 Ho 0.69640 0.39280 0.21280 1.00000
  Ho10 Ho 0.01415 0.02829 0.01155 1.00000
  Tm1 Tm 0.88510 0.77020 0.82023 1.00000
  Tm2 Tm 0.13413 0.26826 0.71338 1.00000
  Tm3 Tm 0.11490 0.22980 0.32023 1.00000
  Tm4 Tm 0.86587 0.73174 0.21338 1.00000
  Zr1 Zr 0.81605 0.63209 0.51829 1.00000
  Zr2 Zr 0.18395 0.36791 0.01829 1.00000
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