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Ho6Tm5Mg2

Alexandria ALEX

Alex-ID: agm005658591 · Space group: Pbam (#55)

Basic Information

Formula
Ho6Tm5Mg2
Alex-ID
agm005658591
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
798.14
ų
Cell a
3.5057
Å
Cell b
10.2150
Å
Cell c
22.2876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tm5Mg2
Ho
12.00 · 46.2%
Tm
10.00 · 38.5%
Mg
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
0.1469
eV/atom
Corrected total energy
-102.2159
eV
Raw total energy
-102.2159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
47.6341
Total magnetisation
-0.0236
μB

Additional Information

Prototype ID

A2B5C6_76_spg55

Decomposition

HoTm2 HoTm5 Ho2Mg

Computed at

2023-06-20 03:04:27.771595

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: agm005658591).

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 agm005658591
data_agm005658591
_cell_length_a     3.50570
_cell_length_b     10.21503
_cell_length_c     22.28757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       798.13580
_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 0.14198 0.38206 1.00000
  Ho2 Ho 0.00000 0.85802 0.61794 1.00000
  Ho3 Ho 0.00000 0.64198 0.11794 1.00000
  Ho4 Ho 0.00000 0.35802 0.88206 1.00000
  Ho5 Ho 0.50000 0.33020 0.13420 1.00000
  Ho6 Ho 0.50000 0.66980 0.86580 1.00000
  Ho7 Ho 0.50000 0.83020 0.36580 1.00000
  Ho8 Ho 0.50000 0.16980 0.63420 1.00000
  Ho9 Ho 0.00000 0.51958 0.38745 1.00000
  Ho10 Ho 0.00000 0.48042 0.61255 1.00000
  Ho11 Ho 0.00000 0.01958 0.11255 1.00000
  Ho12 Ho 0.00000 0.98042 0.88745 1.00000
  Tm1 Tm 0.50000 0.33390 0.49399 1.00000
  Tm2 Tm 0.50000 0.66610 0.50601 1.00000
  Tm3 Tm 0.50000 0.83390 0.00601 1.00000
  Tm4 Tm 0.50000 0.16610 0.99399 1.00000
  Tm5 Tm 0.50000 0.57778 0.25140 1.00000
  Tm6 Tm 0.50000 0.42222 0.74860 1.00000
  Tm7 Tm 0.50000 0.07778 0.24860 1.00000
  Tm8 Tm 0.50000 0.92222 0.75140 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.32816 0.26116 1.00000
  Mg2 Mg 0.00000 0.67184 0.73884 1.00000
  Mg3 Mg 0.00000 0.82816 0.23884 1.00000
  Mg4 Mg 0.00000 0.17184 0.76116 1.00000
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