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Nd2Tm6Sc5

Alexandria ALEX

Alex-ID: agm005657026 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nd2Tm6Sc5
Alex-ID
agm005657026
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
758.27
ų
Cell a
3.4537
Å
Cell b
11.3470
Å
Cell c
19.3494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tm6Sc5
Nd
4.00 · 15.4%
Tm
12.00 · 46.2%
Sc
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
0.1215
eV/atom
Corrected total energy
-132.9034
eV
Raw total energy
-132.9034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.0528
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Nd2Tm7 NdTm2 Sc

Computed at

2023-06-20 20:39:26.976348

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: agm005657026).

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 agm005657026
data_agm005657026
_cell_length_a     3.45366
_cell_length_b     11.34695
_cell_length_c     19.34936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       758.27351
_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 0.34746 0.28201 1.00000
  Nd2 Nd 0.00000 0.65254 0.71799 1.00000
  Nd3 Nd 0.00000 0.84746 0.21799 1.00000
  Nd4 Nd 0.00000 0.15254 0.78201 1.00000
  Tm1 Tm 0.00000 0.08779 0.36634 1.00000
  Tm2 Tm 0.00000 0.91221 0.63366 1.00000
  Tm3 Tm 0.00000 0.58779 0.13366 1.00000
  Tm4 Tm 0.00000 0.41221 0.86634 1.00000
  Tm5 Tm 0.50000 0.32413 0.11954 1.00000
  Tm6 Tm 0.50000 0.67587 0.88046 1.00000
  Tm7 Tm 0.50000 0.82413 0.38046 1.00000
  Tm8 Tm 0.50000 0.17587 0.61954 1.00000
  Tm9 Tm 0.00000 0.55594 0.42073 1.00000
  Tm10 Tm 0.00000 0.44406 0.57927 1.00000
  Tm11 Tm 0.00000 0.05594 0.07927 1.00000
  Tm12 Tm 0.00000 0.94406 0.92073 1.00000
  Sc1 Sc 0.50000 0.30112 0.45161 1.00000
  Sc2 Sc 0.50000 0.69888 0.54839 1.00000
  Sc3 Sc 0.50000 0.80112 0.04839 1.00000
  Sc4 Sc 0.50000 0.19888 0.95161 1.00000
  Sc5 Sc 0.50000 0.60704 0.27841 1.00000
  Sc6 Sc 0.50000 0.39296 0.72159 1.00000
  Sc7 Sc 0.50000 0.10704 0.22159 1.00000
  Sc8 Sc 0.50000 0.89296 0.77841 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
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