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Nd5SmTm2Sc

Alexandria ALEX

Alex-ID: agm005161963 · Space group: Cmcm (#63)

Basic Information

Formula
Nd5SmTm2Sc
Alex-ID
agm005161963
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
602.64
ų
Cell a
5.3629
Å
Cell b
11.2570
Å
Cell c
10.2784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5SmTm2Sc
Nd
10.00 · 55.6%
Sm
2.00 · 11.1%
Tm
4.00 · 22.2%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
0.1324
eV/atom
Corrected total energy
-85.3374
eV
Raw total energy
-85.3374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
26.7900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Nd6SmTm2 NdSmTm4 Sc Sm

Computed at

2023-01-19 13:54:09.050304

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: agm005161963).

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 agm005161963
data_agm005161963
_cell_length_a     5.36286
_cell_length_b     11.25705
_cell_length_c     10.27835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.78032
_cell_volume       602.64272
_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 0.37388 0.74775 0.00820 1.00000
  Nd2 Nd 0.72133 0.44266 0.82095 1.00000
  Nd3 Nd 0.50003 0.00006 0.75795 1.00000
  Nd4 Nd 0.27924 0.55848 0.69636 1.00000
  Nd5 Nd 0.00175 0.00350 0.50800 1.00000
  Nd6 Nd 0.62612 0.25225 0.50820 1.00000
  Nd7 Nd 0.27867 0.55734 0.32095 1.00000
  Nd8 Nd 0.49997 0.99994 0.25795 1.00000
  Nd9 Nd 0.72076 0.44152 0.19636 1.00000
  Nd10 Nd 0.99825 0.99650 0.00800 1.00000
  Sm1 Sm 0.60078 0.20156 0.00788 1.00000
  Sm2 Sm 0.39922 0.79844 0.50788 1.00000
  Tm1 Tm 0.88414 0.76828 0.75572 1.00000
  Tm2 Tm 0.11630 0.23259 0.76029 1.00000
  Tm3 Tm 0.11586 0.23172 0.25572 1.00000
  Tm4 Tm 0.88370 0.76741 0.26029 1.00000
  Sc1 Sc 0.78488 0.56977 0.50862 1.00000
  Sc2 Sc 0.21512 0.43023 0.00862 1.00000
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