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TbY2Ho4Tm

Alexandria ALEX

Alex-ID: agm021854367 · Space group: P1 (#1)

Basic Information

Formula
TbY2Ho4Tm
Alex-ID
agm021854367
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
507.83
ų
Cell a
6.6747
Å
Cell b
7.2275
Å
Cell c
11.0879
Å
α angle
80.62
°
β angle
85.86
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2Ho4Tm
Tb
2.00 · 12.5%
Y
4.00 · 25.0%
Ho
8.00 · 50.0%
Tm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
0.0039
eV/atom
Corrected total energy
-80.6256
eV
Raw total energy
-80.6255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
27.6587
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_379_spg1

Decomposition

HoTm5 TbHo8 Tb5YHo12 Y5Ho

Computed at

2025-02-28 22:08:40

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: agm021854367).

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 agm021854367
data_agm021854367
_cell_length_a     6.67467
_cell_length_b     7.22753
_cell_length_c     11.08793
_cell_angle_alpha  80.62278
_cell_angle_beta   85.85802
_cell_angle_gamma  74.29632
_cell_volume       507.82797
_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 0.98165 0.56086 0.02086 1.00000
  Tb2 Tb 0.97881 0.06317 0.02139 1.00000
  Y1 Y 0.01829 0.93806 0.47959 1.00000
  Y2 Y 0.52012 0.93790 0.97871 1.00000
  Y3 Y 0.47774 0.06335 0.52136 1.00000
  Y4 Y 0.48042 0.56140 0.52076 1.00000
  Ho1 Ho 0.77141 0.18796 0.72987 1.00000
  Ho2 Ho 0.77174 0.68646 0.73000 1.00000
  Ho3 Ho 0.27145 0.18799 0.22955 1.00000
  Ho4 Ho 0.27180 0.68661 0.22965 1.00000
  Ho5 Ho 0.72923 0.31377 0.26906 1.00000
  Ho6 Ho 0.22856 0.31366 0.76998 1.00000
  Ho7 Ho 0.72991 0.81142 0.27048 1.00000
  Ho8 Ho 0.22904 0.81138 0.77146 1.00000
  Tm1 Tm 0.52075 0.43789 0.97818 1.00000
  Tm2 Tm 0.01908 0.43811 0.47910 1.00000
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