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Nd3(TmSc)2

Alexandria ALEX

Alex-ID: agm003308366 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(TmSc)2
Alex-ID
agm003308366
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.80
ų
Cell a
3.4325
Å
Cell b
8.3061
Å
Cell c
8.7567
Å
α angle
117.59
°
β angle
101.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(TmSc)2
Nd
3.00 · 42.9%
Tm
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
0.1349
eV/atom
Corrected total energy
-34.9789
eV
Raw total energy
-34.9789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6666
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B2C3_210_spg12

Decomposition

Nd NdTm2 Sc

Computed at

2022-02-03 22:10:55.037518

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: agm003308366).

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 agm003308366
data_agm003308366
_cell_length_a     3.43253
_cell_length_b     8.30606
_cell_length_c     8.75671
_cell_angle_alpha  117.58547
_cell_angle_beta   101.30280
_cell_angle_gamma  90.00000
_cell_volume       215.80152
_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 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.21447 0.79700 0.42893 1.00000
  Nd3 Nd 0.78553 0.20300 0.57107 1.00000
  Tm1 Tm 0.86404 0.69139 0.72807 1.00000
  Tm2 Tm 0.13596 0.30861 0.27193 1.00000
  Sc1 Sc 0.56391 0.91147 0.12781 1.00000
  Sc2 Sc 0.43609 0.08853 0.87219 1.00000
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