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Nd5ErTe6

Alexandria ALEX

Alex-ID: agm003677030 · Space group: C2/m (#12)

Basic Information

Formula
Nd5ErTe6
Alex-ID
agm003677030
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.70
ų
Cell a
7.7223
Å
Cell b
7.7470
Å
Cell c
7.7504
Å
α angle
60.01
°
β angle
80.42
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5ErTe6
Nd
5.00 · 41.7%
Er
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-1.3895
eV/atom
Corrected total energy
-63.9484
eV
Raw total energy
-63.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.5414
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

NdErTe2 NdTe

Computed at

2022-04-10 04:17:08.340699

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: agm003677030).

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 agm003677030
data_agm003677030
_cell_length_a     7.72233
_cell_length_b     7.74696
_cell_length_c     7.75041
_cell_angle_alpha  60.01473
_cell_angle_beta   80.42237
_cell_angle_gamma  70.55415
_cell_volume       378.69618
_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
  Nd1 Nd 0.50000 0.17601 0.64798 1.00000
  Nd2 Nd 0.00000 0.33214 0.33573 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.66786 0.66427 1.00000
  Nd5 Nd 0.50000 0.82399 0.35202 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75738 0.08098 0.32168 1.00000
  Te2 Te 0.24262 0.59734 0.32168 1.00000
  Te3 Te 0.24961 0.23902 1.00000 1.00000
  Te4 Te 0.75039 0.76098 0.00000 1.00000
  Te5 Te 0.75738 0.40266 0.67832 1.00000
  Te6 Te 0.24262 0.91902 0.67832 1.00000
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