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TbHo2Tm5Mg

Alexandria ALEX

Alex-ID: agm005163603 · Space group: Cmcm (#63)

Basic Information

Formula
TbHo2Tm5Mg
Alex-ID
agm005163603
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
548.73
ų
Cell a
5.3505
Å
Cell b
10.2860
Å
Cell c
10.3258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2Tm5Mg
Tb
2.00 · 11.1%
Ho
4.00 · 22.2%
Tm
10.00 · 55.6%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
0.1124
eV/atom
Corrected total energy
-73.4589
eV
Raw total energy
-73.4589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
25.6644
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

TbHoMg HoTm5

Computed at

2023-01-16 07:21:51.546844

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: agm005163603).

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 agm005163603
data_agm005163603
_cell_length_a     5.35053
_cell_length_b     10.28601
_cell_length_c     10.32576
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.07527
_cell_volume       548.72718
_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
  Tb1 Tb 0.79405 0.58811 0.50831 1.00000
  Tb2 Tb 0.20595 0.41189 0.00831 1.00000
  Ho1 Ho 0.88514 0.77028 0.79575 1.00000
  Ho2 Ho 0.11489 0.22977 0.72099 1.00000
  Ho3 Ho 0.11486 0.22972 0.29575 1.00000
  Ho4 Ho 0.88511 0.77023 0.22099 1.00000
  Tm1 Tm 0.38351 0.76702 0.00835 1.00000
  Tm2 Tm 0.71029 0.42058 0.80688 1.00000
  Tm3 Tm 0.49988 0.99975 0.75807 1.00000
  Tm4 Tm 0.28992 0.57984 0.70962 1.00000
  Tm5 Tm 0.98685 0.97369 0.50835 1.00000
  Tm6 Tm 0.61649 0.23298 0.50835 1.00000
  Tm7 Tm 0.28971 0.57942 0.30688 1.00000
  Tm8 Tm 0.50012 0.00025 0.25807 1.00000
  Tm9 Tm 0.71008 0.42016 0.20962 1.00000
  Tm10 Tm 0.01315 0.02631 0.00835 1.00000
  Mg1 Mg 0.59488 0.18976 0.00764 1.00000
  Mg2 Mg 0.40512 0.81024 0.50764 1.00000
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