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Nd(Tm2Mg)2

Alexandria ALEX

Alex-ID: agm003464655 · Space group: R-3m (#166)

Basic Information

Formula
Nd(Tm2Mg)2
Alex-ID
agm003464655
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.13
ų
Cell a
5.1355
Å
Cell b
5.1355
Å
Cell c
10.7969
Å
α angle
76.24
°
β angle
76.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Tm2Mg)2
Nd
1.00 · 14.3%
Tm
4.00 · 57.1%
Mg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.5623
eV/atom
Formation energy
0.5085
eV/atom
Corrected total energy
-22.2880
eV
Raw total energy
-22.2880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8179
Total magnetisation
0.5638
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

Tm2Mg Tm NdMg

Computed at

2022-02-28 20:33:12.097124

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: agm003464655).

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 agm003464655
data_agm003464655
_cell_length_a     5.13555
_cell_length_b     5.13555
_cell_length_c     10.79694
_cell_angle_alpha  76.24185
_cell_angle_beta   76.24185
_cell_angle_gamma  60.00000
_cell_volume       237.12566
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.70205 0.70205 0.89385 1.00000
  Tm2 Tm 0.89633 0.89633 0.31101 1.00000
  Tm3 Tm 0.29795 0.29795 0.10615 1.00000
  Tm4 Tm 0.10367 0.10367 0.68899 1.00000
  Mg1 Mg 0.60044 0.60044 0.19868 1.00000
  Mg2 Mg 0.39956 0.39956 0.80132 1.00000
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