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Tb3Nd6Er

Alexandria ALEX

Alex-ID: agm003569656 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tb3Nd6Er
Alex-ID
agm003569656
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
681.63
ų
Cell a
6.4146
Å
Cell b
11.1256
Å
Cell c
11.1256
Å
α angle
120.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd6Er
Tb
6.00 · 30.0%
Nd
12.00 · 60.0%
Er
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
0.1429
eV/atom
Corrected total energy
-91.3294
eV
Raw total energy
-91.3294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
27.1520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2022-03-30 02:08:11.414052

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: agm003569656).

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 agm003569656
data_agm003569656
_cell_length_a     6.41463
_cell_length_b     11.12561
_cell_length_c     11.12561
_cell_angle_alpha  120.85440
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       681.62541
_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 0.46658 0.94505 0.71493 1.00000
  Tb2 Tb 0.96658 0.71493 0.94505 1.00000
  Tb3 Tb 0.08107 0.38536 0.61464 1.00000
  Tb4 Tb 0.58107 0.61464 0.38536 1.00000
  Tb5 Tb 0.96658 0.05495 0.28507 1.00000
  Tb6 Tb 0.46658 0.28507 0.05495 1.00000
  Nd1 Nd 0.05051 0.71204 0.62729 1.00000
  Nd2 Nd 0.55051 0.62729 0.71204 1.00000
  Nd3 Nd 0.36121 0.52073 0.94102 1.00000
  Nd4 Nd 0.86121 0.94102 0.52073 1.00000
  Nd5 Nd 0.38140 0.96449 0.03551 1.00000
  Nd6 Nd 0.65306 0.27935 0.72065 1.00000
  Nd7 Nd 0.15306 0.72065 0.27935 1.00000
  Nd8 Nd 0.88140 0.03551 0.96449 1.00000
  Nd9 Nd 0.36121 0.05898 0.47927 1.00000
  Nd10 Nd 0.86121 0.47927 0.05898 1.00000
  Nd11 Nd 0.05051 0.37271 0.28796 1.00000
  Nd12 Nd 0.55051 0.28796 0.37271 1.00000
  Er1 Er 0.11323 0.19426 0.80574 1.00000
  Er2 Er 0.61323 0.80574 0.19426 1.00000
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