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Tb4NdEr7

Alexandria ALEX

Alex-ID: agm003669951 · Space group: C2/m (#12)

Basic Information

Formula
Tb4NdEr7
Alex-ID
agm003669951
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.90
ų
Cell a
5.8375
Å
Cell b
11.4955
Å
Cell c
6.6928
Å
α angle
83.09
°
β angle
64.14
°
γ angle
75.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4NdEr7
Tb
4.00 · 33.3%
Nd
1.00 · 8.3%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2825
eV/atom
Formation energy
0.2770
eV/atom
Corrected total energy
-51.9174
eV
Raw total energy
-51.9174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
20.5153
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb2NdEr6 Tb4NdEr Tb5Er4

Computed at

2022-04-20 12:58:54.836819

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: agm003669951).

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 agm003669951
data_agm003669951
_cell_length_a     5.83751
_cell_length_b     11.49552
_cell_length_c     6.69282
_cell_angle_alpha  83.08959
_cell_angle_beta   64.14451
_cell_angle_gamma  75.29135
_cell_volume       390.89621
_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 0.63328 0.22490 0.50853 1.00000
  Tb2 Tb 0.36672 0.77510 0.49147 1.00000
  Tb3 Tb 0.75393 0.68109 0.81105 1.00000
  Tb4 Tb 0.24607 0.31891 0.18895 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.78888 0.92280 0.49943 1.00000
  Er2 Er 0.21112 0.07720 0.50057 1.00000
  Er3 Er 0.06023 0.67210 0.20744 1.00000
  Er4 Er 0.93977 0.32790 0.79256 1.00000
  Er5 Er 0.36560 0.50221 0.76658 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.63440 0.49779 0.23342 1.00000
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