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Ac2La5YHo

Alexandria ALEX

Alex-ID: agm005153174 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2La5YHo
Alex-ID
agm005153174
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
684.68
ų
Cell a
5.6764
Å
Cell b
11.7156
Å
Cell c
10.6116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La5YHo
Ac
4.00 · 22.2%
La
10.00 · 55.6%
Y
2.00 · 11.1%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
0.1002
eV/atom
Corrected total energy
-85.9877
eV
Raw total energy
-85.9876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
26.6710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

La7Y LaHo2 Ac LaY2

Computed at

2023-01-19 20:05:01.943155

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: agm005153174).

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 agm005153174
data_agm005153174
_cell_length_a     5.67641
_cell_length_b     11.71562
_cell_length_c     10.61157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.01986
_cell_volume       684.67612
_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 0.88397 0.76794 0.77160 1.00000
  Ac2 Ac 0.11607 0.23214 0.74484 1.00000
  Ac3 Ac 0.11603 0.23206 0.27160 1.00000
  Ac4 Ac 0.88393 0.76786 0.24484 1.00000
  La1 La 0.37639 0.75277 0.00825 1.00000
  La2 La 0.72305 0.44609 0.81895 1.00000
  La3 La 0.49997 0.99995 0.75817 1.00000
  La4 La 0.27705 0.55410 0.69759 1.00000
  La5 La 0.99609 0.99219 0.50818 1.00000
  La6 La 0.62361 0.24723 0.50825 1.00000
  La7 La 0.27695 0.55391 0.31895 1.00000
  La8 La 0.50003 0.00005 0.25817 1.00000
  La9 La 0.72295 0.44590 0.19759 1.00000
  La10 La 0.00391 0.00781 0.00818 1.00000
  Y1 Y 0.60348 0.20696 0.00814 1.00000
  Y2 Y 0.39652 0.79304 0.50814 1.00000
  Ho1 Ho 0.78567 0.57134 0.50825 1.00000
  Ho2 Ho 0.21433 0.42866 0.00825 1.00000
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