Navigation

HEAS Data Platform · Materials Science Database

Ac2Nd2Er3

Alexandria ALEX

Alex-ID: agm005557656 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Nd2Er3
Alex-ID
agm005557656
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.11
ų
Cell a
3.8314
Å
Cell b
6.7409
Å
Cell c
10.2062
Å
α angle
93.91
°
β angle
90.00
°
γ angle
73.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd2Er3
Ac
2.00 · 28.6%
Nd
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
0.0684
eV/atom
Corrected total energy
-30.9715
eV
Raw total energy
-30.9715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_213_spg12

Decomposition

NdEr2 Ac3NdEr2 Nd

Computed at

2023-06-12 04:33:55.605155

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: agm005557656).

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 agm005557656
data_agm005557656
_cell_length_a     3.83144
_cell_length_b     6.74094
_cell_length_c     10.20615
_cell_angle_alpha  93.91212
_cell_angle_beta   89.99931
_cell_angle_gamma  73.50354
_cell_volume       252.10801
_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 0.72102 0.55665 0.83238 1.00000
  Ac2 Ac 0.27898 0.44335 0.16762 1.00000
  Nd1 Nd 0.53816 0.92416 0.27831 1.00000
  Nd2 Nd 0.46184 0.07584 0.72169 1.00000
  Er1 Er 0.86077 0.27850 0.46804 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.13923 0.72150 0.53196 1.00000
Get direct link