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Nd3TmMg6

Alexandria ALEX

Alex-ID: agm006087643 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Nd3TmMg6
Alex-ID
agm006087643
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
551.22
ų
Cell a
5.3270
Å
Cell b
9.4143
Å
Cell c
11.3994
Å
α angle
105.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3TmMg6
Nd
6.00 · 30.0%
Tm
2.00 · 10.0%
Mg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.0705
eV/atom
Corrected total energy
-58.1215
eV
Raw total energy
-58.1215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
20.3048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1096_spg11

Decomposition

Nd2TmMg3 NdMg3

Computed at

2023-09-17 10:32:41

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: agm006087643).

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 agm006087643
data_agm006087643
_cell_length_a     5.32699
_cell_length_b     9.41430
_cell_length_c     11.39941
_cell_angle_alpha  105.37642
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       551.21541
_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 0.25000 0.53890 0.39494 1.00000
  Nd2 Nd 0.75000 0.46110 0.60506 1.00000
  Nd3 Nd 0.25000 0.34973 0.78804 1.00000
  Nd4 Nd 0.75000 0.65027 0.21196 1.00000
  Nd5 Nd 0.25000 0.75434 0.00552 1.00000
  Nd6 Nd 0.75000 0.24566 0.99448 1.00000
  Tm1 Tm 0.25000 0.95286 0.59740 1.00000
  Tm2 Tm 0.75000 0.04714 0.40260 1.00000
  Mg1 Mg 0.25000 0.43917 0.09609 1.00000
  Mg2 Mg 0.75000 0.56083 0.90391 1.00000
  Mg3 Mg 0.25000 0.14522 0.18919 1.00000
  Mg4 Mg 0.75000 0.85478 0.81081 1.00000
  Mg5 Mg 0.25000 0.67205 0.70664 1.00000
  Mg6 Mg 0.75000 0.32795 0.29336 1.00000
  Mg7 Mg 0.25000 0.23462 0.48213 1.00000
  Mg8 Mg 0.75000 0.76538 0.51787 1.00000
  Mg9 Mg 0.25000 0.86659 0.30469 1.00000
  Mg10 Mg 0.75000 0.13341 0.69531 1.00000
  Mg11 Mg 0.25000 0.04459 0.89349 1.00000
  Mg12 Mg 0.75000 0.95541 0.10651 1.00000
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