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Ac5(Nd2Er)2

Alexandria ALEX

Alex-ID: agm005647717 · Space group: P2/m (#10)

Basic Information

Formula
Ac5(Nd2Er)2
Alex-ID
agm005647717
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
434.55
ų
Cell a
3.6921
Å
Cell b
12.5185
Å
Cell c
15.9453
Å
α angle
143.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(Nd2Er)2
Ac
5.00 · 45.5%
Nd
4.00 · 36.4%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
0.1659
eV/atom
Corrected total energy
-46.9327
eV
Raw total energy
-46.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.0476
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

A2B4C5_896_spg10

Decomposition

Ac Ac3NdEr2 Nd

Computed at

2023-06-22 08:17:14.821113

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: agm005647717).

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 agm005647717
data_agm005647717
_cell_length_a     3.69214
_cell_length_b     12.51847
_cell_length_c     15.94529
_cell_angle_alpha  143.86949
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.54947
_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 0.00000 0.61093 0.28895 1.00000
  Ac2 Ac 0.00000 0.22459 0.19777 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.77541 0.80223 1.00000
  Ac5 Ac 0.00000 0.38907 0.71105 1.00000
  Nd1 Nd 0.50000 0.68520 0.53928 1.00000
  Nd2 Nd 0.50000 0.15669 0.92358 1.00000
  Nd3 Nd 0.50000 0.31480 0.46072 1.00000
  Nd4 Nd 0.50000 0.84331 0.07642 1.00000
  Er1 Er 0.00000 0.03373 0.65578 1.00000
  Er2 Er 0.00000 0.96627 0.34422 1.00000
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