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Ac2Nd8Er3

Alexandria ALEX

Alex-ID: agm005609377 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Nd8Er3
Alex-ID
agm005609377
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
467.14
ų
Cell a
6.2897
Å
Cell b
9.0216
Å
Cell c
9.0216
Å
α angle
83.70
°
β angle
72.83
°
γ angle
72.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd8Er3
Ac
2.00 · 15.4%
Nd
8.00 · 61.5%
Er
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
0.1894
eV/atom
Corrected total energy
-57.6221
eV
Raw total energy
-57.6221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

NdEr2 Ac3NdEr2 Nd

Computed at

2023-06-16 03:12:28.618884

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: agm005609377).

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 agm005609377
data_agm005609377
_cell_length_a     6.28968
_cell_length_b     9.02163
_cell_length_c     9.02163
_cell_angle_alpha  83.69576
_cell_angle_beta   72.82514
_cell_angle_gamma  72.82513
_cell_volume       467.13514
_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 0.33823 0.30261 0.30261 1.00000
  Ac2 Ac 0.66177 0.69739 0.69739 1.00000
  Nd1 Nd 0.24152 0.57820 0.57820 1.00000
  Nd2 Nd 0.75848 0.42180 0.42180 1.00000
  Nd3 Nd 0.93124 0.14061 0.14061 1.00000
  Nd4 Nd 0.06876 0.85939 0.85939 1.00000
  Nd5 Nd 0.66171 0.59129 0.08856 1.00000
  Nd6 Nd 0.66171 0.08856 0.59129 1.00000
  Nd7 Nd 0.33829 0.91144 0.40871 1.00000
  Nd8 Nd 0.33829 0.40871 0.91144 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 1.00000 0.25868 0.74133 1.00000
  Er3 Er 0.00000 0.74132 0.25868 1.00000
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