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Ac2Nd4Er5

Alexandria ALEX

Alex-ID: agm005647723 · Space group: P2/m (#10)

Basic Information

Formula
Ac2Nd4Er5
Alex-ID
agm005647723
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
390.03
ų
Cell a
3.6708
Å
Cell b
8.6762
Å
Cell c
14.2908
Å
α angle
88.08
°
β angle
120.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd4Er5
Ac
2.00 · 18.2%
Nd
4.00 · 36.4%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
0.0801
eV/atom
Corrected total energy
-49.2398
eV
Raw total energy
-49.2398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.1120
Total magnetisation
0.0052
μB

Additional Information

Prototype ID

A2B4C5_770_spg10

Decomposition

NdEr2 Ac3NdEr2 Nd

Computed at

2023-06-22 07:58:21.197001

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: agm005647723).

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 agm005647723
data_agm005647723
_cell_length_a     3.67075
_cell_length_b     8.67619
_cell_length_c     14.29082
_cell_angle_alpha  88.07801
_cell_angle_beta   120.94999
_cell_angle_gamma  89.99821
_cell_volume       390.03374
_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 0.66266 0.73197 0.83069 1.00000
  Ac2 Ac 0.33734 0.26803 0.16931 1.00000
  Nd1 Nd 0.95001 0.20624 0.47500 1.00000
  Nd2 Nd 0.25128 0.68093 0.12629 1.00000
  Nd3 Nd 0.04999 0.79376 0.52500 1.00000
  Nd4 Nd 0.74872 0.31907 0.87371 1.00000
  Er1 Er 0.78159 0.46639 0.64047 1.00000
  Er2 Er 0.21841 0.53361 0.35953 1.00000
  Er3 Er 0.91441 0.06310 0.70691 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.08559 0.93690 0.29309 1.00000
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