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Ho3TmMg

Alexandria ALEX

Alex-ID: agm005756954 · Space group: C2/m (#12)

Basic Information

Formula
Ho3TmMg
Alex-ID
agm005756954
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.20
ų
Cell a
3.5869
Å
Cell b
6.5835
Å
Cell c
12.9696
Å
α angle
93.18
°
β angle
90.00
°
γ angle
105.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TmMg
Ho
6.00 · 60.0%
Tm
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.0151
eV/atom
Corrected total energy
-39.7547
eV
Raw total energy
-39.7547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
13.9136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4938_spg12

Decomposition

HoTm2 Ho7Tm2 Ho2Mg

Computed at

2023-07-04 17:16:17.054555

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: agm005756954).

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 agm005756954
data_agm005756954
_cell_length_a     3.58692
_cell_length_b     6.58351
_cell_length_c     12.96962
_cell_angle_alpha  93.18035
_cell_angle_beta   90.00000
_cell_angle_gamma  105.80813
_cell_volume       294.19796
_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 0.26440 0.52880 0.73183 1.00000
  Ho2 Ho 0.73560 0.47120 0.26817 1.00000
  Ho3 Ho 0.34865 0.69729 0.06777 1.00000
  Ho4 Ho 0.65135 0.30271 0.93223 1.00000
  Ho5 Ho 0.13310 0.26620 0.47899 1.00000
  Ho6 Ho 0.86690 0.73380 0.52101 1.00000
  Tm1 Tm 0.53344 0.06687 0.68796 1.00000
  Tm2 Tm 0.46656 0.93313 0.31204 1.00000
  Mg1 Mg 0.93457 0.86915 0.87780 1.00000
  Mg2 Mg 0.06543 0.13085 0.12220 1.00000
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