Navigation

HEAS Data Platform · Materials Science Database

AcHo4Tm3

Alexandria ALEX

Alex-ID: agm006086321 · Space group: Immm (#71)

Basic Information

Formula
AcHo4Tm3
Alex-ID
agm006086321
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
264.37
ų
Cell a
3.5274
Å
Cell b
8.8632
Å
Cell c
10.1725
Å
α angle
90.57
°
β angle
58.62
°
γ angle
101.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHo4Tm3
Ac
1.00 · 12.5%
Tm
3.00 · 37.5%
Ho
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
0.1279
eV/atom
Corrected total energy
-34.8138
eV
Raw total energy
-34.8138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
14.6207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

HoTm2 Ho7Tm2 Ac

Computed at

2023-09-26 01:47:41.981225

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: agm006086321).

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 agm006086321
data_agm006086321
_cell_length_a     3.52736
_cell_length_b     8.86317
_cell_length_c     10.17249
_cell_angle_alpha  90.56571
_cell_angle_beta   58.62234
_cell_angle_gamma  101.51436
_cell_volume       264.36661
_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
  Tm1 Tm 0.73703 0.26297 0.26297 1.00000
  Tm2 Tm 0.26297 0.73703 0.73703 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.65773 0.12236 0.60211 1.00000
  Ho2 Ho 0.34227 0.87764 0.39789 1.00000
  Ho3 Ho 0.38220 0.39789 0.87764 1.00000
  Ho4 Ho 0.61780 0.60211 0.12236 1.00000
Get direct link