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Nd6Tm3Mg

Alexandria ALEX

Alex-ID: agm005991556 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Nd6Tm3Mg
Alex-ID
agm005991556
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
666.13
ų
Cell a
5.3434
Å
Cell b
10.4368
Å
Cell c
11.9446
Å
α angle
90.00
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Tm3Mg
Nd
12.00 · 60.0%
Tm
6.00 · 30.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
0.1312
eV/atom
Corrected total energy
-84.6636
eV
Raw total energy
-84.6636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_295_spg58

Decomposition

NdTm2 Nd NdMg

Computed at

2023-09-17 19:32:32

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: agm005991556).

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 agm005991556
data_agm005991556
_cell_length_a     5.34344
_cell_length_b     10.43682
_cell_length_c     11.94458
_cell_angle_alpha  90.00001
_cell_angle_beta   90.03585
_cell_angle_gamma  90.00000
_cell_volume       666.13237
_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 0.50001 0.82687 0.91860 1.00000
  Nd2 Nd 0.49992 0.79074 0.61201 1.00000
  Nd3 Nd 0.50005 0.56579 0.24953 1.00000
  Nd4 Nd 0.49995 0.43421 0.75047 1.00000
  Nd5 Nd 0.50008 0.20926 0.38799 1.00000
  Nd6 Nd 0.49999 0.17313 0.08140 1.00000
  Nd7 Nd 0.00001 0.67313 0.41860 1.00000
  Nd8 Nd 0.99992 0.70926 0.11201 1.00000
  Nd9 Nd 0.00005 0.93421 0.74953 1.00000
  Nd10 Nd 0.99995 0.06579 0.25047 1.00000
  Nd11 Nd 0.00008 0.29074 0.88799 1.00000
  Nd12 Nd 0.99999 0.32687 0.58140 1.00000
  Tm1 Tm 0.50005 0.12115 0.71349 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.49995 0.87885 0.28651 1.00000
  Tm4 Tm 0.00005 0.37885 0.21349 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Tm6 Tm 0.99995 0.62115 0.78651 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
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