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Tb5Nd3Tm4

Alexandria ALEX

Alex-ID: agm005697784 · Space group: P-1 (#2)

Basic Information

Formula
Tb5Nd3Tm4
Alex-ID
agm005697784
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
384.24
ų
Cell a
7.1283
Å
Cell b
11.2731
Å
Cell c
12.8497
Å
α angle
151.27
°
β angle
56.34
°
γ angle
129.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd3Tm4
Tb
5.00 · 41.7%
Nd
3.00 · 25.0%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-55.1149
eV
Raw total energy
-55.1149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
15.4297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Tb5Nd3 Nd TbTm5

Computed at

2023-06-29 12:43:50.137807

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: agm005697784).

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 agm005697784
data_agm005697784
_cell_length_a     7.12831
_cell_length_b     11.27308
_cell_length_c     12.84970
_cell_angle_alpha  151.27125
_cell_angle_beta   56.34445
_cell_angle_gamma  129.26999
_cell_volume       384.23722
_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 0.33399 0.66864 0.83468 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.74823 0.50168 0.00143 1.00000
  Tb4 Tb 0.25177 0.49832 0.99857 1.00000
  Tb5 Tb 0.66601 0.33136 0.16532 1.00000
  Nd1 Nd 0.58611 0.16884 0.33420 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41389 0.83116 0.66580 1.00000
  Tm1 Tm 0.91767 0.83439 0.66847 1.00000
  Tm2 Tm 0.83409 0.66792 0.83404 1.00000
  Tm3 Tm 0.16591 0.33208 0.16596 1.00000
  Tm4 Tm 0.08233 0.16561 0.33153 1.00000
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