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Ac2Nd5Er4

Alexandria ALEX

Alex-ID: agm005662136 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Nd5Er4
Alex-ID
agm005662136
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.54
ų
Cell a
6.3367
Å
Cell b
9.7687
Å
Cell c
13.2343
Å
α angle
125.45
°
β angle
143.10
°
γ angle
70.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd5Er4
Ac
2.00 · 18.2%
Nd
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
0.0404
eV/atom
Corrected total energy
-49.8854
eV
Raw total energy
-49.8854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.5594
Total magnetisation
-0.0039
μB

Additional Information

Prototype ID

A2B4C5_657_spg2

Decomposition

NdEr2 Ac3NdEr2 Nd

Computed at

2023-06-22 10:00:57.699061

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: agm005662136).

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 agm005662136
data_agm005662136
_cell_length_a     6.33673
_cell_length_b     9.76869
_cell_length_c     13.23434
_cell_angle_alpha  125.45407
_cell_angle_beta   143.10013
_cell_angle_gamma  70.68736
_cell_volume       385.54444
_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 0.22413 0.26955 0.31644 1.00000
  Ac2 Ac 0.77587 0.73045 0.68356 1.00000
  Nd1 Nd 0.31615 0.18461 0.04573 1.00000
  Nd2 Nd 0.68385 0.81539 0.95427 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.94248 0.54516 0.13090 1.00000
  Nd5 Nd 0.05752 0.45484 0.86910 1.00000
  Er1 Er 0.14481 0.36077 0.59378 1.00000
  Er2 Er 0.85519 0.63923 0.40622 1.00000
  Er3 Er 0.61078 0.90980 0.23608 1.00000
  Er4 Er 0.38922 0.09020 0.76392 1.00000
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