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Ac(Nd4Ho)2

Alexandria ALEX

Alex-ID: agm003520197 · Space group: C2/m (#12)

Basic Information

Formula
Ac(Nd4Ho)2
Alex-ID
agm003520197
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.98
ų
Cell a
5.6792
Å
Cell b
10.5414
Å
Cell c
10.5414
Å
α angle
39.90
°
β angle
93.38
°
γ angle
93.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Nd4Ho)2
Ac
1.00 · 9.1%
Nd
8.00 · 72.7%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
0.1232
eV/atom
Corrected total energy
-50.0890
eV
Raw total energy
-50.0890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_336_spg12

Decomposition

NdHo2 Ac Nd

Computed at

2022-03-16 01:09:45.160860

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: agm003520197).

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 agm003520197
data_agm003520197
_cell_length_a     5.67919
_cell_length_b     10.54136
_cell_length_c     10.54136
_cell_angle_alpha  39.89675
_cell_angle_beta   93.37931
_cell_angle_gamma  93.37931
_cell_volume       403.97780
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.27091 0.13501 0.59309 1.00000
  Nd2 Nd 0.27091 0.59309 0.13501 1.00000
  Nd3 Nd 0.72909 0.86499 0.40691 1.00000
  Nd4 Nd 0.24146 0.54486 0.54486 1.00000
  Nd5 Nd 0.72909 0.40691 0.86499 1.00000
  Nd6 Nd 0.23354 0.18964 0.18964 1.00000
  Nd7 Nd 0.76646 0.81036 0.81036 1.00000
  Nd8 Nd 0.75854 0.45514 0.45514 1.00000
  Ho1 Ho 0.75037 0.28512 0.28512 1.00000
  Ho2 Ho 0.24963 0.71488 0.71488 1.00000
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