Navigation

HEAS Data Platform · Materials Science Database

Ac2Nd5Ho

Alexandria ALEX

Alex-ID: agm005872063 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Nd5Ho
Alex-ID
agm005872063
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
295.84
ų
Cell a
5.3113
Å
Cell b
5.3113
Å
Cell c
11.1394
Å
α angle
103.79
°
β angle
103.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd5Ho
Ac
2.00 · 25.0%
Nd
5.00 · 62.5%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
0.0356
eV/atom
Corrected total energy
-36.3729
eV
Raw total energy
-36.3729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

NdHo2 Ac Nd

Computed at

2023-09-01 22:50:44

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: agm005872063).

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 agm005872063
data_agm005872063
_cell_length_a     5.31127
_cell_length_b     5.31127
_cell_length_c     11.13938
_cell_angle_alpha  103.79213
_cell_angle_beta   103.79213
_cell_angle_gamma  90.00001
_cell_volume       295.83953
_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 0.75011 0.75011 0.50022 1.00000
  Ac2 Ac 0.24989 0.24989 0.49978 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.38123 0.88123 0.76246 1.00000
  Nd3 Nd 0.88123 0.38123 0.76246 1.00000
  Nd4 Nd 0.61877 0.11877 0.23754 1.00000
  Nd5 Nd 0.11877 0.61877 0.23754 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
Get direct link