Navigation

HEAS Data Platform · Materials Science Database

Ac4Nd3Ho2

Alexandria ALEX

Alex-ID: agm005641555 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Nd3Ho2
Alex-ID
agm005641555
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.53
ų
Cell a
5.4114
Å
Cell b
6.4769
Å
Cell c
11.3402
Å
α angle
74.73
°
β angle
90.02
°
γ angle
65.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Nd3Ho2
Ac
4.00 · 44.4%
Nd
3.00 · 33.3%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
0.0468
eV/atom
Corrected total energy
-39.4863
eV
Raw total energy
-39.4863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

NdHo2 Ac Nd

Computed at

2023-06-30 20:44:48.210665

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: agm005641555).

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 agm005641555
data_agm005641555
_cell_length_a     5.41143
_cell_length_b     6.47687
_cell_length_c     11.34021
_cell_angle_alpha  74.73011
_cell_angle_beta   90.02154
_cell_angle_gamma  65.28340
_cell_volume       345.52520
_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 0.66590 0.66759 0.88896 1.00000
  Ac2 Ac 0.00236 0.99535 0.33140 1.00000
  Ac3 Ac 0.99764 0.00465 0.66860 1.00000
  Ac4 Ac 0.33410 0.33241 0.11104 1.00000
  Nd1 Nd 0.33320 0.33280 0.44765 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.66680 0.66720 0.55235 1.00000
  Ho1 Ho 0.32933 0.34177 0.77266 1.00000
  Ho2 Ho 0.67067 0.65823 0.22734 1.00000
Get direct link