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Ho(Tm2Th)3

Alexandria ALEX

Alex-ID: agm003579080 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ho(Tm2Th)3
Alex-ID
agm003579080
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
624.43
ų
Cell a
3.4883
Å
Cell b
13.0192
Å
Cell c
16.1228
Å
α angle
121.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Tm2Th)3
Ho
2.00 · 10.0%
Tm
12.00 · 60.0%
Th
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
0.0805
eV/atom
Corrected total energy
-105.7385
eV
Raw total energy
-105.7385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
31.5737
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C6_313_spg11

Decomposition

HoTm5 Ho2Th Tm2Th

Computed at

2022-03-29 10:57:40.605273

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: agm003579080).

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 agm003579080
data_agm003579080
_cell_length_a     3.48828
_cell_length_b     13.01919
_cell_length_c     16.12278
_cell_angle_alpha  121.48215
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       624.42991
_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 0.75000 0.11611 0.69636 1.00000
  Ho2 Ho 0.25000 0.88389 0.30364 1.00000
  Tm1 Tm 0.75000 0.60306 0.71038 1.00000
  Tm2 Tm 0.25000 0.39694 0.28962 1.00000
  Tm3 Tm 0.75000 0.85669 0.09787 1.00000
  Tm4 Tm 0.25000 0.14331 0.90213 1.00000
  Tm5 Tm 0.75000 0.38536 0.10064 1.00000
  Tm6 Tm 0.25000 0.61464 0.89936 1.00000
  Tm7 Tm 0.75000 0.65361 0.30916 1.00000
  Tm8 Tm 0.25000 0.34639 0.69084 1.00000
  Tm9 Tm 0.75000 0.12765 0.48646 1.00000
  Tm10 Tm 0.25000 0.87235 0.51354 1.00000
  Tm11 Tm 0.75000 0.88544 0.72407 1.00000
  Tm12 Tm 0.25000 0.11456 0.27593 1.00000
  Th1 Th 0.75000 0.38916 0.89460 1.00000
  Th2 Th 0.25000 0.61084 0.10540 1.00000
  Th3 Th 0.75000 0.61980 0.50453 1.00000
  Th4 Th 0.25000 0.38020 0.49547 1.00000
  Th5 Th 0.75000 0.12541 0.09059 1.00000
  Th6 Th 0.25000 0.87459 0.90941 1.00000
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