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Tb2Nd3Tm8

Alexandria ALEX

Alex-ID: agm005609767 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Nd3Tm8
Alex-ID
agm005609767
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
408.85
ų
Cell a
6.1510
Å
Cell b
6.1341
Å
Cell c
13.7078
Å
α angle
68.14
°
β angle
121.55
°
γ angle
99.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3Tm8
Tb
2.00 · 15.4%
Nd
3.00 · 23.1%
Tm
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-59.0094
eV
Raw total energy
-59.0094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Tb5Nd3 Nd TbTm5

Computed at

2023-06-16 02:32:41.096354

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: agm005609767).

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 agm005609767
data_agm005609767
_cell_length_a     6.15101
_cell_length_b     6.13414
_cell_length_c     13.70783
_cell_angle_alpha  68.14170
_cell_angle_beta   121.54942
_cell_angle_gamma  99.71194
_cell_volume       408.85263
_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 0.76839 0.84624 0.53797 1.00000
  Tb2 Tb 0.23161 0.15376 0.46203 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.45913 0.31025 0.92107 1.00000
  Nd3 Nd 0.54087 0.68975 0.07893 1.00000
  Tm1 Tm 0.08248 0.37979 0.15741 1.00000
  Tm2 Tm 0.91752 0.62021 0.84259 1.00000
  Tm3 Tm 0.15838 0.76629 0.31064 1.00000
  Tm4 Tm 0.84162 0.23371 0.68936 1.00000
  Tm5 Tm 0.37837 0.92672 0.76527 1.00000
  Tm6 Tm 0.30571 0.54004 0.61348 1.00000
  Tm7 Tm 0.69429 0.45996 0.38652 1.00000
  Tm8 Tm 0.62163 0.07328 0.23473 1.00000
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