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Tb12Nd2Er5

Alexandria ALEX

Alex-ID: agm005661397 · Space group: P-1 (#2)

Basic Information

Formula
Tb12Nd2Er5
Alex-ID
agm005661397
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
604.71
ų
Cell a
6.1616
Å
Cell b
11.2437
Å
Cell c
15.5104
Å
α angle
142.92
°
β angle
109.38
°
γ angle
79.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Nd2Er5
Tb
12.00 · 63.2%
Nd
2.00 · 10.5%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-87.5253
eV
Raw total energy
-87.5253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
26.5847
Total magnetisation
0.0311
μB

Additional Information

Prototype ID

A2B5C12_342_spg2

Decomposition

Tb5Er Tb4NdEr Tb5Er4

Computed at

2023-06-26 02:37:30.427190

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: agm005661397).

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 agm005661397
data_agm005661397
_cell_length_a     6.16162
_cell_length_b     11.24368
_cell_length_c     15.51036
_cell_angle_alpha  142.92082
_cell_angle_beta   109.38224
_cell_angle_gamma  79.48821
_cell_volume       604.70894
_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 0.10527 0.15916 0.29151 1.00000
  Tb2 Tb 0.31538 0.47121 0.86788 1.00000
  Tb3 Tb 0.79009 0.68075 0.92034 1.00000
  Tb4 Tb 0.05411 0.58135 0.39621 1.00000
  Tb5 Tb 0.52676 0.79049 0.44739 1.00000
  Tb6 Tb 0.36709 0.05182 0.76116 1.00000
  Tb7 Tb 0.63291 0.94818 0.23884 1.00000
  Tb8 Tb 0.94589 0.41865 0.60379 1.00000
  Tb9 Tb 0.47324 0.20951 0.55261 1.00000
  Tb10 Tb 0.68462 0.52879 0.13212 1.00000
  Tb11 Tb 0.20991 0.31925 0.07966 1.00000
  Tb12 Tb 0.89473 0.84084 0.70849 1.00000
  Nd1 Nd 0.73591 0.10666 0.02626 1.00000
  Nd2 Nd 0.26409 0.89334 0.97374 1.00000
  Er1 Er 0.42124 0.62886 0.65558 1.00000
  Er2 Er 0.15838 0.73765 0.18485 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.84162 0.26235 0.81515 1.00000
  Er5 Er 0.57876 0.37114 0.34442 1.00000
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