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Ho(TmMg)2

Alexandria ALEX

Alex-ID: agm044110698 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho(TmMg)2
Alex-ID
agm044110698
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.34
ų
Cell a
3.6709
Å
Cell b
3.6709
Å
Cell c
10.5157
Å
α angle
79.97
°
β angle
100.03
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(TmMg)2
Ho
1.00 · 20.0%
Tm
2.00 · 40.0%
Mg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.0411
eV/atom
Corrected total energy
-16.9161
eV
Raw total energy
-16.9161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7543
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Tm2Mg HoMg

Computed at

2025-04-14 11:42:50

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: agm044110698).

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 agm044110698
data_agm044110698
_cell_length_a     3.67091
_cell_length_b     3.67091
_cell_length_c     10.51572
_cell_angle_alpha  79.97436
_cell_angle_beta   100.02564
_cell_angle_gamma  89.97139
_cell_volume       137.34099
_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 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.80733 0.19267 0.11461 1.00000
  Tm2 Tm 0.19267 0.80733 0.88539 1.00000
  Mg1 Mg 0.59599 0.40401 0.69260 1.00000
  Mg2 Mg 0.40401 0.59599 0.30740 1.00000
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