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AcLaHoEr2

Alexandria ALEX

Alex-ID: agm005014621 · Space group: P2_1/m (#11)

Basic Information

Formula
AcLaHoEr2
Alex-ID
agm005014621
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
347.60
ų
Cell a
5.8580
Å
Cell b
6.3907
Å
Cell c
9.8109
Å
α angle
71.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaHoEr2
Ac
2.00 · 20.0%
La
2.00 · 20.0%
Ho
2.00 · 20.0%
Er
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
0.0489
eV/atom
Corrected total energy
-44.9907
eV
Raw total energy
-44.9907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
16.6199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

LaEr2 Ac LaHo2 HoEr5

Computed at

2022-07-04 12:32:41.640488

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: agm005014621).

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 agm005014621
data_agm005014621
_cell_length_a     5.85800
_cell_length_b     6.39068
_cell_length_c     9.81091
_cell_angle_alpha  71.15720
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.60352
_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 0.75000 0.56986 0.19489 1.00000
  Ac2 Ac 0.25000 0.43014 0.80511 1.00000
  La1 La 0.75000 0.36121 0.59828 1.00000
  La2 La 0.25000 0.63879 0.40172 1.00000
  Ho1 Ho 0.25000 0.83753 0.99641 1.00000
  Ho2 Ho 0.75000 0.16247 0.00359 1.00000
  Er1 Er 0.75000 0.77848 0.79548 1.00000
  Er2 Er 0.25000 0.22152 0.20452 1.00000
  Er3 Er 0.25000 0.03203 0.59763 1.00000
  Er4 Er 0.75000 0.96797 0.40237 1.00000
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