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TbNd3SmTm

Alexandria ALEX

Alex-ID: agm018575003 · Space group: Cmcm (#63)

Basic Information

Formula
TbNd3SmTm
Alex-ID
agm018575003
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
401.95
ų
Cell a
9.5977
Å
Cell b
9.5977
Å
Cell c
11.7338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3SmTm
Tb
2.00 · 16.7%
Nd
6.00 · 50.0%
Sm
2.00 · 16.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-56.2827
eV
Raw total energy
-56.2827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
14.3528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_894_spg63

Decomposition

Tb4NdSm3 Tb4Nd3Sm Nd6SmTm2 TbTm5

Computed at

2025-02-02 10:56:39

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: agm018575003).

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 agm018575003
data_agm018575003
_cell_length_a     9.59769
_cell_length_b     9.59769
_cell_length_c     11.73377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16861
_cell_volume       401.94825
_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
  Tb1 Tb 0.22053 0.77947 0.25000 1.00000
  Tb2 Tb 0.77947 0.22053 0.75000 1.00000
  Nd1 Nd 0.33376 0.66624 0.99755 1.00000
  Nd2 Nd 0.66624 0.33376 0.00245 1.00000
  Nd3 Nd 0.66624 0.33376 0.49755 1.00000
  Nd4 Nd 0.33376 0.66624 0.50245 1.00000
  Nd5 Nd 0.88959 0.11041 0.25000 1.00000
  Nd6 Nd 0.11041 0.88959 0.75000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.55605 0.44395 0.25000 1.00000
  Tm2 Tm 0.44395 0.55605 0.75000 1.00000
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