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Nd2Tm4ThSc

Alexandria ALEX

Alex-ID: agm004862969 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd2Tm4ThSc
Alex-ID
agm004862969
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
248.45
ų
Cell a
5.7478
Å
Cell b
5.7567
Å
Cell c
9.4625
Å
α angle
52.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tm4ThSc
Nd
2.00 · 25.0%
Tm
4.00 · 50.0%
Th
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
0.1279
eV/atom
Corrected total energy
-40.1618
eV
Raw total energy
-40.1618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1457
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Tm2Th Nd Tm(ThSc3)2 NdTm2

Computed at

2022-07-20 04:36:06.164591

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: agm004862969).

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 agm004862969
data_agm004862969
_cell_length_a     5.74782
_cell_length_b     5.75669
_cell_length_c     9.46255
_cell_angle_alpha  52.51577
_cell_angle_beta   89.99934
_cell_angle_gamma  89.99805
_cell_volume       248.45217
_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 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 1.00000 0.74366 0.75605 1.00000
  Tm2 Tm 1.00000 0.25634 0.24395 1.00000
  Tm3 Tm 0.50000 0.75654 0.24314 1.00000
  Tm4 Tm 0.50000 0.24346 0.75686 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
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