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Ac3NdMg2

Alexandria ALEX

Alex-ID: agm033311285 · Space group: Cmmm (#65)

Basic Information

Formula
Ac3NdMg2
Alex-ID
agm033311285
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
220.57
ų
Cell a
9.5627
Å
Cell b
9.5627
Å
Cell c
4.0416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3NdMg2
Ac
3.00 · 50.0%
Nd
1.00 · 16.7%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.0153
eV/atom
Corrected total energy
-20.3788
eV
Raw total energy
-20.3788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
5.9725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_83_spg139

Decomposition

NdMg Ac AcMg2

Computed at

2025-04-14 02:52:30

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: agm033311285).

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 agm033311285
data_agm033311285
_cell_length_a     9.56270
_cell_length_b     9.56270
_cell_length_c     4.04162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.35805
_cell_volume       220.57375
_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 0.00000 0.50000 1.00000
  Ac2 Ac 0.67400 0.32600 0.50000 1.00000
  Ac3 Ac 0.32600 0.67400 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.16257 0.83743 0.00000 1.00000
  Mg2 Mg 0.83743 0.16257 0.00000 1.00000
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