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Ac4La2Ho5

Alexandria ALEX

Alex-ID: agm005667608 · Space group: C2/m (#12)

Basic Information

Formula
Ac4La2Ho5
Alex-ID
agm005667608
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.91
ų
Cell a
3.5748
Å
Cell b
9.2554
Å
Cell c
12.6308
Å
α angle
86.49
°
β angle
98.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4La2Ho5
Ac
4.00 · 36.4%
La
2.00 · 18.2%
Ho
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2467
eV/atom
Formation energy
0.2420
eV/atom
Corrected total energy
-46.5190
eV
Raw total energy
-46.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_169_spg12

Decomposition

LaHo2 Ac Ho

Computed at

2023-06-21 20:27:33.756329

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: agm005667608).

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 agm005667608
data_agm005667608
_cell_length_a     3.57485
_cell_length_b     9.25541
_cell_length_c     12.63079
_cell_angle_alpha  86.48553
_cell_angle_beta   98.13537
_cell_angle_gamma  89.99995
_cell_volume       412.91143
_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
  Ac1 Ac 0.28013 0.82312 0.56026 1.00000
  Ac2 Ac 0.08648 0.26995 0.17297 1.00000
  Ac3 Ac 0.71987 0.17688 0.43974 1.00000
  Ac4 Ac 0.91352 0.73005 0.82703 1.00000
  La1 La 0.94930 0.34069 0.89860 1.00000
  La2 La 0.05070 0.65931 0.10140 1.00000
  Ho1 Ho 0.81171 0.46697 0.62343 1.00000
  Ho2 Ho 0.18829 0.53303 0.37657 1.00000
  Ho3 Ho 0.86490 0.09215 0.72980 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.13510 0.90785 0.27020 1.00000
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