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HoTm3Ag4

Alexandria ALEX

Alex-ID: agm047826344 · Space group: P4/mmm (#123)

Basic Information

Formula
HoTm3Ag4
Alex-ID
agm047826344
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.97
ų
Cell a
3.5968
Å
Cell b
3.5968
Å
Cell c
14.3754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm3Ag4
Ho
1.00 · 12.5%
Tm
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.3342
eV/atom
Corrected total energy
-32.0717
eV
Raw total energy
-32.0717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.5019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

HoTm2Ag3 HoTm5Ag6

Computed at

2024-11-03 07:19:03.729591

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: agm047826344).

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 agm047826344
data_agm047826344
_cell_length_a     3.59681
_cell_length_b     3.59681
_cell_length_c     14.37542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.97491
_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 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.25138 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.74862 1.00000
  Ag1 Ag 0.00000 0.00000 0.87221 1.00000
  Ag2 Ag 0.00000 0.00000 0.12779 1.00000
  Ag3 Ag 0.00000 0.00000 0.37561 1.00000
  Ag4 Ag 0.00000 0.00000 0.62439 1.00000
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