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Ho3TmZr

Alexandria ALEX

Alex-ID: agm005776350 · Space group: P-1 (#2)

Basic Information

Formula
Ho3TmZr
Alex-ID
agm005776350
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
292.02
ų
Cell a
8.9297
Å
Cell b
11.8105
Å
Cell c
8.1094
Å
α angle
151.35
°
β angle
65.79
°
γ angle
129.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TmZr
Ho
6.00 · 60.0%
Tm
2.00 · 20.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
0.0428
eV/atom
Corrected total energy
-53.0819
eV
Raw total energy
-53.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
16.7471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4822_spg12

Decomposition

TmZr5 Ho7Tm2 Ho

Computed at

2023-07-08 06:11:09.143477

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: agm005776350).

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 agm005776350
data_agm005776350
_cell_length_a     8.92971
_cell_length_b     11.81054
_cell_length_c     8.10936
_cell_angle_alpha  151.35284
_cell_angle_beta   65.78588
_cell_angle_gamma  129.27631
_cell_volume       292.01536
_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 0.24138 0.64814 0.14876 1.00000
  Ho2 Ho 0.66880 0.87708 0.97555 1.00000
  Ho3 Ho 0.56257 0.74072 0.43819 1.00000
  Ho4 Ho 0.43743 0.25928 0.56181 1.00000
  Ho5 Ho 0.75862 0.35186 0.85124 1.00000
  Ho6 Ho 0.33120 0.12292 0.02445 1.00000
  Tm1 Tm 0.84939 0.47075 0.37614 1.00000
  Tm2 Tm 0.15061 0.52925 0.62386 1.00000
  Zr1 Zr 0.05193 0.07084 0.75985 1.00000
  Zr2 Zr 0.94807 0.92916 0.24015 1.00000
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