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La7Ho3Tm

Alexandria ALEX

Alex-ID: agm003583262 · Space group: Immm (#71)

Basic Information

Formula
La7Ho3Tm
Alex-ID
agm003583262
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
396.31
ų
Cell a
6.0063
Å
Cell b
8.6612
Å
Cell c
8.6612
Å
α angle
83.95
°
β angle
110.29
°
γ angle
110.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Ho3Tm
La
7.00 · 63.6%
Ho
3.00 · 27.3%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
0.2182
eV/atom
Corrected total energy
-50.2992
eV
Raw total energy
-50.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3175
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

LaHoTm La7Tm LaHo2

Computed at

2022-04-02 23:17:18.954838

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: agm003583262).

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 agm003583262
data_agm003583262
_cell_length_a     6.00631
_cell_length_b     8.66122
_cell_length_c     8.66122
_cell_angle_alpha  83.95411
_cell_angle_beta   110.29447
_cell_angle_gamma  110.29447
_cell_volume       396.31121
_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
  La1 La 0.21090 0.21019 0.21019 1.00000
  La2 La 0.30784 0.02133 0.59448 1.00000
  La3 La 0.69216 0.40552 0.97867 1.00000
  La4 La 0.30784 0.59448 0.02133 1.00000
  La5 La 0.00000 0.50000 0.50000 1.00000
  La6 La 0.69216 0.97867 0.40552 1.00000
  La7 La 0.78910 0.78981 0.78981 1.00000
  Ho1 Ho 0.00000 0.79488 0.20512 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.20512 0.79488 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
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