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TbNd3Tm2

Alexandria ALEX

Alex-ID: agm003408941 · Space group: C2/m (#12)

Basic Information

Formula
TbNd3Tm2
Alex-ID
agm003408941
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.89
ų
Cell a
5.7317
Å
Cell b
9.3223
Å
Cell c
9.8450
Å
α angle
125.09
°
β angle
90.00
°
γ angle
107.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3Tm2
Tb
2.00 · 16.7%
Nd
6.00 · 50.0%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
0.0966
eV/atom
Corrected total energy
-54.6263
eV
Raw total energy
-54.6263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
18.6305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1032_spg12

Decomposition

Tb5Nd3 Nd TbTm5

Computed at

2022-02-13 16:15:51.694717

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: agm003408941).

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 agm003408941
data_agm003408941
_cell_length_a     5.73174
_cell_length_b     9.32234
_cell_length_c     9.84498
_cell_angle_alpha  125.09360
_cell_angle_beta   90.00000
_cell_angle_gamma  107.90379
_cell_volume       398.88554
_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 0.86398 0.72796 0.87310 1.00000
  Tb2 Tb 0.13602 0.27204 0.12690 1.00000
  Nd1 Nd 0.30691 0.61381 0.60989 1.00000
  Nd2 Nd 0.95822 0.91643 0.62764 1.00000
  Nd3 Nd 0.61346 0.22692 0.65997 1.00000
  Nd4 Nd 0.38654 0.77308 0.34003 1.00000
  Nd5 Nd 0.04178 0.08357 0.37236 1.00000
  Nd6 Nd 0.69309 0.38619 0.39011 1.00000
  Tm1 Tm 0.54329 0.08657 0.90313 1.00000
  Tm2 Tm 0.45671 0.91343 0.09687 1.00000
  Tm3 Tm 0.77791 0.55581 0.12382 1.00000
  Tm4 Tm 0.22209 0.44419 0.87618 1.00000
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