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AcNd3Er8

Alexandria ALEX

Alex-ID: agm006014207 · Space group: Immm (#71)

Basic Information

Formula
AcNd3Er8
Alex-ID
agm006014207
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
425.48
ų
Cell a
8.7810
Å
Cell b
8.7810
Å
Cell c
8.7810
Å
α angle
98.54
°
β angle
96.48
°
γ angle
137.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd3Er8
Ac
1.00 · 8.3%
Nd
3.00 · 25.0%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3076
eV/atom
Formation energy
0.3002
eV/atom
Corrected total energy
-51.3265
eV
Raw total energy
-51.3265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
18.2305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

NdEr2 Nd2Er7 Ac3NdEr2

Computed at

2023-09-12 09:21:05

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: agm006014207).

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 agm006014207
data_agm006014207
_cell_length_a     8.78097
_cell_length_b     8.78097
_cell_length_c     8.78100
_cell_angle_alpha  98.53832
_cell_angle_beta   96.48425
_cell_angle_gamma  137.61217
_cell_volume       425.47753
_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 1.00000 1.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.75596 0.25596 1.00000
  Nd2 Nd 0.50000 0.24404 0.74404 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50608 0.24749 0.25858 1.00000
  Er2 Er 0.49392 0.75250 0.74141 1.00000
  Er3 Er 0.01109 0.75251 0.25859 1.00000
  Er4 Er 0.98891 0.24750 0.74142 1.00000
  Er5 Er 0.17778 0.25089 0.42885 1.00000
  Er6 Er 0.82222 0.25107 0.07310 1.00000
  Er7 Er 0.17797 0.74911 0.92690 1.00000
  Er8 Er 0.82203 0.74893 0.57115 1.00000
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