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Tb8Nd3Tm2

Alexandria ALEX

Alex-ID: agm005609781 · Space group: P-1 (#2)

Basic Information

Formula
Tb8Nd3Tm2
Alex-ID
agm005609781
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
420.63
ų
Cell a
6.1942
Å
Cell b
6.1944
Å
Cell c
11.3102
Å
α angle
79.50
°
β angle
90.00
°
γ angle
99.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Nd3Tm2
Tb
8.00 · 61.5%
Nd
3.00 · 23.1%
Tm
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-60.0238
eV
Raw total energy
-60.0238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Tb5Tm4 Tb5Tm Tb5Nd3

Computed at

2023-06-16 02:59:38.806912

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: agm005609781).

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 agm005609781
data_agm005609781
_cell_length_a     6.19421
_cell_length_b     6.19436
_cell_length_c     11.31022
_cell_angle_alpha  79.50158
_cell_angle_beta   90.00242
_cell_angle_gamma  99.50887
_cell_volume       420.63412
_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 0.07552 0.46240 0.15815 1.00000
  Tb2 Tb 0.92448 0.53760 0.84185 1.00000
  Tb3 Tb 0.15108 0.92323 0.31164 1.00000
  Tb4 Tb 0.84892 0.07677 0.68836 1.00000
  Tb5 Tb 0.30803 0.84567 0.61300 1.00000
  Tb6 Tb 0.38791 0.30805 0.76461 1.00000
  Tb7 Tb 0.61209 0.69195 0.23539 1.00000
  Tb8 Tb 0.69197 0.15433 0.38700 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.53864 0.23095 0.07960 1.00000
  Nd3 Nd 0.46136 0.76905 0.92040 1.00000
  Tm1 Tm 0.76922 0.61466 0.53748 1.00000
  Tm2 Tm 0.23078 0.38534 0.46252 1.00000
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