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Ac12Nd6Er

Alexandria ALEX

Alex-ID: agm006117875 · Space group: R-3 (#148)

Basic Information

Formula
Ac12Nd6Er
Alex-ID
agm006117875
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
781.62
ų
Cell a
10.2388
Å
Cell b
10.2388
Å
Cell c
10.2388
Å
α angle
110.84
°
β angle
110.84
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Nd6Er
Ac
12.00 · 63.2%
Nd
6.00 · 31.6%
Er
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
0.0416
eV/atom
Corrected total energy
-81.7088
eV
Raw total energy
-81.7088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.1728
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Ac Ac3NdEr2 Nd

Computed at

2023-08-26 02:43:54.080559

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: agm006117875).

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 agm006117875
data_agm006117875
_cell_length_a     10.23881
_cell_length_b     10.23881
_cell_length_c     10.23881
_cell_angle_alpha  110.83971
_cell_angle_beta   110.83969
_cell_angle_gamma  110.83970
_cell_volume       781.61969
_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 0.37672 0.06586 0.58408 1.00000
  Ac2 Ac 0.06586 0.58408 0.37672 1.00000
  Ac3 Ac 0.58408 0.37672 0.06586 1.00000
  Ac4 Ac 0.62328 0.93414 0.41592 1.00000
  Ac5 Ac 0.93414 0.41592 0.62328 1.00000
  Ac6 Ac 0.41592 0.62328 0.93414 1.00000
  Ac7 Ac 0.10161 0.15448 0.73836 1.00000
  Ac8 Ac 0.26164 0.89839 0.84552 1.00000
  Ac9 Ac 0.84552 0.26164 0.89839 1.00000
  Ac10 Ac 0.89839 0.84552 0.26164 1.00000
  Ac11 Ac 0.73836 0.10161 0.15448 1.00000
  Ac12 Ac 0.15448 0.73836 0.10161 1.00000
  Nd1 Nd 0.21456 0.31680 0.46665 1.00000
  Nd2 Nd 0.68320 0.53335 0.78544 1.00000
  Nd3 Nd 0.53335 0.78544 0.68320 1.00000
  Nd4 Nd 0.78544 0.68320 0.53335 1.00000
  Nd5 Nd 0.31680 0.46665 0.21456 1.00000
  Nd6 Nd 0.46665 0.21456 0.31680 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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