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Ho3TmMg3

Alexandria ALEX

Alex-ID: agm005993330 · Space group: Cmmm (#65)

Basic Information

Formula
Ho3TmMg3
Alex-ID
agm005993330
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
405.88
ų
Cell a
7.6741
Å
Cell b
7.6741
Å
Cell c
6.8986
Å
α angle
89.98
°
β angle
89.98
°
γ angle
92.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TmMg3
Ho
6.00 · 42.9%
Tm
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
0.0908
eV/atom
Corrected total energy
-44.7112
eV
Raw total energy
-44.7112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
13.8187
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_610_spg65

Decomposition

HoTmMg HoMg

Computed at

2023-08-06 06:54:13.355673

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: agm005993330).

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 agm005993330
data_agm005993330
_cell_length_a     7.67409
_cell_length_b     7.67409
_cell_length_c     6.89863
_cell_angle_alpha  89.97874
_cell_angle_beta   89.97874
_cell_angle_gamma  92.50841
_cell_volume       405.88283
_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 0.99999 0.99999 0.75380 1.00000
  Ho2 Ho 0.49977 0.00019 0.25165 1.00000
  Ho3 Ho 0.00019 0.49977 0.25165 1.00000
  Ho4 Ho 0.50023 0.99981 0.74835 1.00000
  Ho5 Ho 0.99981 0.50023 0.74835 1.00000
  Ho6 Ho 0.00001 0.00001 0.24620 1.00000
  Tm1 Tm 0.31004 0.31004 0.99942 1.00000
  Tm2 Tm 0.68996 0.68996 0.00058 1.00000
  Mg1 Mg 0.27443 0.27443 0.49987 1.00000
  Mg2 Mg 0.31753 0.68247 0.50000 1.00000
  Mg3 Mg 0.68247 0.31753 0.50000 1.00000
  Mg4 Mg 0.25589 0.74411 1.00000 1.00000
  Mg5 Mg 0.74411 0.25589 0.00000 1.00000
  Mg6 Mg 0.72557 0.72557 0.50013 1.00000
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