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Ho3TmZr2

Alexandria ALEX

Alex-ID: agm017901528 · Space group: C2/m (#12)

Basic Information

Formula
Ho3TmZr2
Alex-ID
agm017901528
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.66
ų
Cell a
8.9786
Å
Cell b
8.9786
Å
Cell c
11.8313
Å
α angle
70.99
°
β angle
109.01
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TmZr2
Ho
6.00 · 50.0%
Tm
2.00 · 16.7%
Zr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
0.0699
eV/atom
Corrected total energy
-69.7680
eV
Raw total energy
-69.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
14.3338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4664_spg12

Decomposition

TmZr5 Ho7Tm2 Ho

Computed at

2025-04-14 16:38:34

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: agm017901528).

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 agm017901528
data_agm017901528
_cell_length_a     8.97864
_cell_length_b     8.97864
_cell_length_c     11.83126
_cell_angle_alpha  70.99296
_cell_angle_beta   109.00704
_cell_angle_gamma  158.23443
_cell_volume       333.65697
_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
  Ho1 Ho 0.75273 0.24727 0.63572 1.00000
  Ho2 Ho 0.91684 0.08316 0.54452 1.00000
  Ho3 Ho 0.58966 0.41034 0.72288 1.00000
  Ho4 Ho 0.24727 0.75273 0.36428 1.00000
  Ho5 Ho 0.41034 0.58966 0.27712 1.00000
  Ho6 Ho 0.08316 0.91684 0.45548 1.00000
  Tm1 Tm 0.57733 0.42267 0.18709 1.00000
  Tm2 Tm 0.42267 0.57733 0.81291 1.00000
  Zr1 Zr 0.74707 0.25293 0.11049 1.00000
  Zr2 Zr 0.25293 0.74707 0.88951 1.00000
  Zr3 Zr 0.09308 0.90692 0.96117 1.00000
  Zr4 Zr 0.90692 0.09308 0.03883 1.00000
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