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Nd4Sm4Tm3

Alexandria ALEX

Alex-ID: agm009882452 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd4Sm4Tm3
Alex-ID
agm009882452
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
369.31
ų
Cell a
18.0347
Å
Cell b
18.0347
Å
Cell c
3.5967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm4Tm3
Nd
4.00 · 36.4%
Sm
4.00 · 36.4%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
0.0442
eV/atom
Corrected total energy
-50.9114
eV
Raw total energy
-50.9114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7806
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A3B4C4_141_spg12

Decomposition

NdSmTm4 Nd6SmTm2 Sm

Computed at

2024-05-10 05:35:03.766989

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: agm009882452).

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 agm009882452
data_agm009882452
_cell_length_a     18.03467
_cell_length_b     18.03467
_cell_length_c     3.59667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.59691
_cell_volume       369.31083
_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 0.95578 0.04422 0.50000 1.00000
  Nd2 Nd 0.04422 0.95578 0.50000 1.00000
  Nd3 Nd 0.68768 0.31232 0.00000 1.00000
  Nd4 Nd 0.31232 0.68768 0.00000 1.00000
  Sm1 Sm 0.40316 0.59684 0.50000 1.00000
  Sm2 Sm 0.21988 0.78012 0.50000 1.00000
  Sm3 Sm 0.78012 0.21988 0.50000 1.00000
  Sm4 Sm 0.59684 0.40316 0.50000 1.00000
  Tm1 Tm 0.86900 0.13100 0.00000 1.00000
  Tm2 Tm 0.13100 0.86900 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
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