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Nd2SmHoMg4

Alexandria ALEX

Alex-ID: agm034377891 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2SmHoMg4
Alex-ID
agm034377891
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.21
ų
Cell a
9.4354
Å
Cell b
9.4354
Å
Cell c
9.4354
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmHoMg4
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.0963
eV/atom
Corrected total energy
-25.9953
eV
Raw total energy
-25.9953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
9.4602
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

NdSmMg2 NdMg3 Ho2Mg Nd2HoMg3

Computed at

2024-11-10 09:15:22.029587

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: agm034377891).

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 agm034377891
data_agm034377891
_cell_length_a     9.43541
_cell_length_b     9.43541
_cell_length_c     9.43541
_cell_angle_alpha  33.52398
_cell_angle_beta   33.52398
_cell_angle_gamma  33.52398
_cell_volume       228.20712
_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
  Nd1 Nd 0.75140 0.75140 0.75140 1.00000
  Nd2 Nd 0.24860 0.24860 0.24860 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.37538 0.37538 0.37538 1.00000
  Mg2 Mg 0.87459 0.87459 0.87459 1.00000
  Mg3 Mg 0.12541 0.12541 0.12541 1.00000
  Mg4 Mg 0.62462 0.62462 0.62462 1.00000
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