Navigation

HEAS Data Platform · Materials Science Database

Ac(Nd3Er)2

Alexandria ALEX

Alex-ID: agm005628362 · Space group: P6/mmm (#191)

Basic Information

Formula
Ac(Nd3Er)2
Alex-ID
agm005628362
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
628.72
ų
Cell a
5.8151
Å
Cell b
12.2373
Å
Cell c
12.2374
Å
α angle
48.40
°
β angle
103.74
°
γ angle
103.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Nd3Er)2
Ac
2.00 · 11.1%
Nd
12.00 · 66.7%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
0.0567
eV/atom
Corrected total energy
-82.7167
eV
Raw total energy
-82.7167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
24.4758
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1477_spg12

Decomposition

NdEr2 Ac3NdEr2 Nd

Computed at

2023-07-12 21:43:13.707694

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: agm005628362).

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 agm005628362
data_agm005628362
_cell_length_a     5.81513
_cell_length_b     12.23734
_cell_length_c     12.23735
_cell_angle_alpha  48.39714
_cell_angle_beta   103.73638
_cell_angle_gamma  103.73636
_cell_volume       628.72465
_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 0.24975 0.75025 1.00000
  Ac2 Ac 0.75000 0.75025 0.24975 1.00000
  Nd1 Nd 0.83866 0.50517 0.67103 1.00000
  Nd2 Nd 0.66134 0.32897 0.49483 1.00000
  Nd3 Nd 0.16134 0.49483 0.32897 1.00000
  Nd4 Nd 0.33866 0.67103 0.50517 1.00000
  Nd5 Nd 0.92050 0.92077 0.42066 1.00000
  Nd6 Nd 0.57951 0.57934 0.07923 1.00000
  Nd7 Nd 0.07950 0.07923 0.57934 1.00000
  Nd8 Nd 0.42049 0.42066 0.92077 1.00000
  Nd9 Nd 0.16260 0.82847 0.99520 1.00000
  Nd10 Nd 0.33740 0.00480 0.17153 1.00000
  Nd11 Nd 0.83740 0.17153 0.00480 1.00000
  Nd12 Nd 0.66260 0.99520 0.82847 1.00000
  Er1 Er 0.49886 0.83313 0.66681 1.00000
  Er2 Er 0.00114 0.33319 0.16687 1.00000
  Er3 Er 0.50114 0.16687 0.33319 1.00000
  Er4 Er 0.99886 0.66681 0.83313 1.00000
Get direct link