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Ac8Nd2Er3

Alexandria ALEX

Alex-ID: agm005609386 · Space group: Cmmm (#65)

Basic Information

Formula
Ac8Nd2Er3
Alex-ID
agm005609386
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
541.54
ų
Cell a
6.1055
Å
Cell b
11.2929
Å
Cell c
11.2929
Å
α angle
44.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Nd2Er3
Ac
8.00 · 61.5%
Nd
2.00 · 15.4%
Er
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2392
eV/atom
Formation energy
0.2232
eV/atom
Corrected total energy
-53.1993
eV
Raw total energy
-53.1993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4399
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

Ac Ac3NdEr2 Nd

Computed at

2023-06-16 04:03:05.292445

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: agm005609386).

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 agm005609386
data_agm005609386
_cell_length_a     6.10550
_cell_length_b     11.29288
_cell_length_c     11.29288
_cell_angle_alpha  44.06778
_cell_angle_beta   90.00234
_cell_angle_gamma  90.00234
_cell_volume       541.54368
_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 0.00002 0.32573 0.32573 1.00000
  Ac2 Ac 0.99998 0.67427 0.67427 1.00000
  Ac3 Ac 0.00001 0.87402 0.87402 1.00000
  Ac4 Ac 0.99999 0.12598 0.12598 1.00000
  Ac5 Ac 0.49997 0.39791 0.80830 1.00000
  Ac6 Ac 0.49997 0.80830 0.39791 1.00000
  Ac7 Ac 0.50003 0.19170 0.60209 1.00000
  Ac8 Ac 0.50003 0.60209 0.19170 1.00000
  Nd1 Nd 0.50001 0.76204 0.76204 1.00000
  Nd2 Nd 0.49999 0.23796 0.23796 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.70311 0.29689 1.00000
  Er3 Er 1.00000 0.29689 0.70311 1.00000
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