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La3Tb2Ho7

Alexandria ALEX

Alex-ID: agm005608381 · Space group: Cmmm (#65)

Basic Information

Formula
La3Tb2Ho7
Alex-ID
agm005608381
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
419.04
ų
Cell a
3.6566
Å
Cell b
5.6282
Å
Cell c
20.4437
Å
α angle
90.00
°
β angle
95.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb2Ho7
La
3.00 · 25.0%
Tb
2.00 · 16.7%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2423
eV/atom
Formation energy
0.2346
eV/atom
Corrected total energy
-53.2818
eV
Raw total energy
-53.2818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
20.5332
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A2B3C7_198_spg65

Decomposition

Tb2Ho LaHo2

Computed at

2023-06-13 11:00:07.399091

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: agm005608381).

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 agm005608381
data_agm005608381
_cell_length_a     3.65663
_cell_length_b     5.62816
_cell_length_c     20.44371
_cell_angle_alpha  89.99982
_cell_angle_beta   95.13714
_cell_angle_gamma  90.00000
_cell_volume       419.04375
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.82754 0.00000 0.65564 1.00000
  La3 La 0.17246 1.00000 0.34436 1.00000
  Tb1 Tb 0.36257 0.50000 0.72581 1.00000
  Tb2 Tb 0.63743 0.50000 0.27419 1.00000
  Ho1 Ho 0.28434 0.50000 0.56858 1.00000
  Ho2 Ho 0.71566 0.50000 0.43142 1.00000
  Ho3 Ho 0.41543 1.00000 0.83154 1.00000
  Ho4 Ho 0.00000 0.00000 0.00000 1.00000
  Ho5 Ho 0.58457 0.00000 0.16846 1.00000
  Ho6 Ho 0.06837 0.50000 0.13633 1.00000
  Ho7 Ho 0.93163 0.50000 0.86367 1.00000
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