Navigation

HEAS Data Platform · Materials Science Database

Ac4Nd5Ho2

Alexandria ALEX

Alex-ID: agm005647819 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Nd5Ho2
Alex-ID
agm005647819
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.73
ų
Cell a
3.7438
Å
Cell b
10.2760
Å
Cell c
11.8413
Å
α angle
73.46
°
β angle
99.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Nd5Ho2
Ac
4.00 · 36.4%
Nd
5.00 · 45.5%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
0.1795
eV/atom
Corrected total energy
-47.4783
eV
Raw total energy
-47.4783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_922_spg12

Decomposition

NdHo2 Ac Nd

Computed at

2023-06-22 08:03:54.389879

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: agm005647819).

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 agm005647819
data_agm005647819
_cell_length_a     3.74383
_cell_length_b     10.27596
_cell_length_c     11.84132
_cell_angle_alpha  73.46076
_cell_angle_beta   99.09566
_cell_angle_gamma  90.00000
_cell_volume       430.72564
_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 0.60774 0.60436 0.21549 1.00000
  Ac2 Ac 0.04695 0.30758 0.09390 1.00000
  Ac3 Ac 0.39226 0.39564 0.78451 1.00000
  Ac4 Ac 0.95305 0.69242 0.90610 1.00000
  Nd1 Nd 0.21320 0.15015 0.42641 1.00000
  Nd2 Nd 0.78680 0.84985 0.57359 1.00000
  Nd3 Nd 0.13604 0.92283 0.27208 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.86396 0.07717 0.72792 1.00000
  Ho1 Ho 0.76204 0.36709 0.52408 1.00000
  Ho2 Ho 0.23796 0.63291 0.47592 1.00000
Get direct link