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YHo7Tm2

Alexandria ALEX

Alex-ID: agm003507906 · Space group: Cmmm (#65)

Basic Information

Formula
YHo7Tm2
Alex-ID
agm003507906
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
385.30
ų
Cell a
5.3755
Å
Cell b
9.3263
Å
Cell c
9.3263
Å
α angle
124.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo7Tm2
Y
1.00 · 10.0%
Ho
7.00 · 70.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.7068
eV/atom
Formation energy
0.7030
eV/atom
Corrected total energy
-40.4258
eV
Raw total energy
-40.4258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.8601
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

HoTm2 Ho7Tm2 Y5Ho

Computed at

2022-03-29 11:17:55.350033

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: agm003507906).

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 agm003507906
data_agm003507906
_cell_length_a     5.37549
_cell_length_b     9.32629
_cell_length_c     9.32632
_cell_angle_alpha  124.50719
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.29555
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.79588 0.20411 1.00000
  Ho2 Ho 0.00000 0.20412 0.79589 1.00000
  Ho3 Ho 0.50000 0.06512 0.28985 1.00000
  Ho4 Ho 0.50000 0.93488 0.71015 1.00000
  Ho5 Ho 0.50000 0.28985 0.06512 1.00000
  Ho6 Ho 0.50000 0.71015 0.93488 1.00000
  Ho7 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.70234 0.29766 1.00000
  Tm2 Tm 0.50000 0.29766 0.70234 1.00000
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