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AcHo3Er4

Alexandria ALEX

Alex-ID: agm006044136 · Space group: Immm (#71)

Basic Information

Formula
AcHo3Er4
Alex-ID
agm006044136
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.14
ų
Cell a
3.5302
Å
Cell b
8.8738
Å
Cell c
10.1817
Å
α angle
90.29
°
β angle
58.66
°
γ angle
101.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHo3Er4
Ac
1.00 · 12.5%
Ho
3.00 · 37.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
0.1311
eV/atom
Corrected total energy
-35.0470
eV
Raw total energy
-35.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
14.4661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

Ho7Er2 HoEr5 Ac

Computed at

2023-09-26 01:28:50.340716

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: agm006044136).

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 agm006044136
data_agm006044136
_cell_length_a     3.53018
_cell_length_b     8.87379
_cell_length_c     10.18169
_cell_angle_alpha  90.29178
_cell_angle_beta   58.66433
_cell_angle_gamma  101.47133
_cell_volume       265.13813
_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 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.73822 0.26178 0.26178 1.00000
  Ho2 Ho 0.26178 0.73822 0.73822 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.65658 0.12123 0.60256 1.00000
  Er2 Er 0.34342 0.87877 0.39744 1.00000
  Er3 Er 0.38037 0.39744 0.87877 1.00000
  Er4 Er 0.61963 0.60256 0.12123 1.00000
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