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Tb2Nd5Er12

Alexandria ALEX

Alex-ID: agm003372425 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd5Er12
Alex-ID
agm003372425
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
620.39
ų
Cell a
7.0212
Å
Cell b
9.7889
Å
Cell c
10.3654
Å
α angle
70.35
°
β angle
90.00
°
γ angle
111.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd5Er12
Tb
2.00 · 10.5%
Nd
5.00 · 26.3%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
0.1794
eV/atom
Corrected total energy
-84.4727
eV
Raw total energy
-84.4726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_110_spg12

Decomposition

Tb(NdEr3)2 Nd

Computed at

2022-02-07 07:57:11.511842

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: agm003372425).

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 agm003372425
data_agm003372425
_cell_length_a     7.02122
_cell_length_b     9.78888
_cell_length_c     10.36542
_cell_angle_alpha  70.35434
_cell_angle_beta   90.00000
_cell_angle_gamma  111.01622
_cell_volume       620.39398
_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 0.72729 1.00000 0.00000 1.00000
  Tb2 Tb 0.27271 0.00000 1.00000 1.00000
  Nd1 Nd 0.18768 0.37536 0.81798 1.00000
  Nd2 Nd 0.31874 0.63748 0.21061 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.68126 0.36252 0.78939 1.00000
  Nd5 Nd 0.81232 0.62464 0.18202 1.00000
  Er1 Er 0.97502 0.95004 0.24640 1.00000
  Er2 Er 0.08914 0.68404 0.86831 1.00000
  Er3 Er 0.59490 0.68404 0.86831 1.00000
  Er4 Er 0.08994 0.67435 0.52106 1.00000
  Er5 Er 0.58441 0.67435 0.52106 1.00000
  Er6 Er 0.49761 0.99523 0.67449 1.00000
  Er7 Er 0.50239 0.00477 0.32551 1.00000
  Er8 Er 0.91006 0.32565 0.47894 1.00000
  Er9 Er 0.41559 0.32565 0.47894 1.00000
  Er10 Er 0.91086 0.31596 0.13169 1.00000
  Er11 Er 0.40510 0.31596 0.13169 1.00000
  Er12 Er 0.02498 0.04996 0.75360 1.00000
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