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Tb2Ho2Tm2Zn

Alexandria ALEX

Alex-ID: agm017604318 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Ho2Tm2Zn
Alex-ID
agm017604318
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.05
ų
Cell a
16.2686
Å
Cell b
16.2686
Å
Cell c
16.2686
Å
α angle
167.55
°
β angle
167.55
°
γ angle
17.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho2Tm2Zn
Tb
2.00 · 28.6%
Ho
2.00 · 28.6%
Tm
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.0801
eV/atom
Corrected total energy
-29.2039
eV
Raw total energy
-29.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
9.4391
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

HoTmZn Tm2Zn Tb2Ho HoTm5

Computed at

2025-04-20 03:38:08

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: agm017604318).

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 agm017604318
data_agm017604318
_cell_length_a     16.26864
_cell_length_b     16.26864
_cell_length_c     16.26864
_cell_angle_alpha  167.55202
_cell_angle_beta   167.55202
_cell_angle_gamma  17.63908
_cell_volume       200.04683
_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 0.36479 0.36479 0.00000 1.00000
  Tb2 Tb 0.63521 0.63521 0.00000 1.00000
  Ho1 Ho 0.05561 0.05561 0.00000 1.00000
  Ho2 Ho 0.94439 0.94439 0.00000 1.00000
  Tm1 Tm 0.21194 0.21194 0.00000 1.00000
  Tm2 Tm 0.78806 0.78806 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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