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HoTm5ThIn2

Alexandria ALEX

Alex-ID: agm005177145 · Space group: I4/mcm (#140)

Basic Information

Formula
HoTm5ThIn2
Alex-ID
agm005177145
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
547.49
ų
Cell a
7.5391
Å
Cell b
7.5391
Å
Cell c
11.0091
Å
α angle
110.02
°
β angle
110.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm5ThIn2
Ho
2.00 · 11.1%
Tm
10.00 · 55.6%
Th
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2693
eV/atom
Formation energy
0.0374
eV/atom
Corrected total energy
-79.1214
eV
Raw total energy
-79.1214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1200
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

HoTm3In2 Tm2Th

Computed at

2023-01-07 22:11:01.659172

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: agm005177145).

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 agm005177145
data_agm005177145
_cell_length_a     7.53914
_cell_length_b     7.53914
_cell_length_c     11.00913
_cell_angle_alpha  110.02340
_cell_angle_beta   110.02340
_cell_angle_gamma  90.00000
_cell_volume       547.48846
_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 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.92041 0.42041 0.24831 1.00000
  Tm2 Tm 0.67210 0.17210 0.75169 1.00000
  Tm3 Tm 0.07959 0.57959 0.75169 1.00000
  Tm4 Tm 0.17210 0.07959 0.75169 1.00000
  Tm5 Tm 0.57959 0.67210 0.75169 1.00000
  Tm6 Tm 0.82790 0.92041 0.24831 1.00000
  Tm7 Tm 0.42041 0.32790 0.24831 1.00000
  Tm8 Tm 0.32790 0.82790 0.24831 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
  In1 In 0.12438 0.37562 0.00000 1.00000
  In2 In 0.62438 0.12438 1.00000 1.00000
  In3 In 0.37562 0.87562 0.00000 1.00000
  In4 In 0.87562 0.62438 0.00000 1.00000
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