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Ac3(LaHo3)2

Alexandria ALEX

Alex-ID: agm005606780 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(LaHo3)2
Alex-ID
agm005606780
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.33
ų
Cell a
6.4505
Å
Cell b
6.3634
Å
Cell c
11.7837
Å
α angle
85.68
°
β angle
81.46
°
γ angle
59.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(LaHo3)2
Ac
3.00 · 27.3%
La
2.00 · 18.2%
Ho
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2317
eV/atom
Formation energy
0.2270
eV/atom
Corrected total energy
-47.1540
eV
Raw total energy
-47.1540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3472
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

LaHo2 Ac Ho

Computed at

2023-06-12 13:09:01.255506

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: agm005606780).

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 agm005606780
data_agm005606780
_cell_length_a     6.45048
_cell_length_b     6.36336
_cell_length_c     11.78373
_cell_angle_alpha  85.68224
_cell_angle_beta   81.45755
_cell_angle_gamma  59.54606
_cell_volume       412.32690
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.33513 0.32974 0.00000 1.00000
  Ac3 Ac 0.66487 0.67026 1.00000 1.00000
  La1 La 0.17921 0.64158 0.50000 1.00000
  La2 La 0.82079 0.35842 0.50000 1.00000
  Ho1 Ho 0.40691 0.66749 0.74676 1.00000
  Ho2 Ho 0.73802 0.00000 0.74056 1.00000
  Ho3 Ho 0.07440 0.33251 0.74676 1.00000
  Ho4 Ho 0.26198 1.00000 0.25944 1.00000
  Ho5 Ho 0.59309 0.33251 0.25324 1.00000
  Ho6 Ho 0.92560 0.66749 0.25324 1.00000
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