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AcTb5NdHo2

Alexandria ALEX

Alex-ID: agm005177467 · Space group: I4/mcm (#140)

Basic Information

Formula
AcTb5NdHo2
Alex-ID
agm005177467
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
616.23
ų
Cell a
8.9657
Å
Cell b
8.9657
Å
Cell c
9.9479
Å
α angle
116.78
°
β angle
116.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb5NdHo2
Ac
2.00 · 11.1%
Tb
10.00 · 55.6%
Nd
2.00 · 11.1%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2770
eV/atom
Formation energy
0.2722
eV/atom
Corrected total energy
-77.4998
eV
Raw total energy
-77.4998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6287
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Tb5Ho Tb2Ho Tb2Nd3Ho Ac

Computed at

2023-01-16 14:39:09.826896

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: agm005177467).

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 agm005177467
data_agm005177467
_cell_length_a     8.96571
_cell_length_b     8.96571
_cell_length_c     9.94787
_cell_angle_alpha  116.78441
_cell_angle_beta   116.78441
_cell_angle_gamma  90.00000
_cell_volume       616.22673
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.92655 0.42655 0.25055 1.00000
  Tb2 Tb 0.67600 0.17600 0.74945 1.00000
  Tb3 Tb 0.07345 0.57345 0.74945 1.00000
  Tb4 Tb 0.17600 0.07345 0.74945 1.00000
  Tb5 Tb 0.57345 0.67600 0.74945 1.00000
  Tb6 Tb 0.82400 0.92655 0.25055 1.00000
  Tb7 Tb 0.42655 0.32400 0.25055 1.00000
  Tb8 Tb 0.32400 0.82400 0.25055 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.11459 0.38541 0.00000 1.00000
  Ho2 Ho 0.61459 0.11459 1.00000 1.00000
  Ho3 Ho 0.38541 0.88541 0.00000 1.00000
  Ho4 Ho 0.88541 0.61459 0.00000 1.00000
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