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NdErTm5

Alexandria ALEX

Alex-ID: agm005757722 · Space group: C2/c (#15)

Basic Information

Formula
NdErTm5
Alex-ID
agm005757722
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
442.19
ų
Cell a
6.6747
Å
Cell b
6.6747
Å
Cell c
13.6664
Å
α angle
61.52
°
β angle
61.52
°
γ angle
60.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErTm5
Nd
2.00 · 14.3%
Er
2.00 · 14.3%
Tm
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2113
eV/atom
Formation energy
0.2019
eV/atom
Corrected total energy
-60.5593
eV
Raw total energy
-60.5593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
18.9350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

ErTm5 Nd

Computed at

2023-07-14 14:54:49.185200

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: agm005757722).

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 agm005757722
data_agm005757722
_cell_length_a     6.67471
_cell_length_b     6.67471
_cell_length_c     13.66638
_cell_angle_alpha  61.51609
_cell_angle_beta   61.51610
_cell_angle_gamma  60.60234
_cell_volume       442.18905
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.72074 0.27926 0.75000 1.00000
  Er2 Er 0.27926 0.72074 0.25000 1.00000
  Tm1 Tm 0.17267 0.38752 0.74704 1.00000
  Tm2 Tm 0.64678 0.69887 0.50148 1.00000
  Tm3 Tm 0.38752 0.17267 0.24704 1.00000
  Tm4 Tm 0.16686 0.83314 0.75000 1.00000
  Tm5 Tm 0.30113 0.35322 0.99852 1.00000
  Tm6 Tm 0.69887 0.64678 0.00148 1.00000
  Tm7 Tm 0.83314 0.16686 0.25000 1.00000
  Tm8 Tm 0.61248 0.82733 0.75296 1.00000
  Tm9 Tm 0.35322 0.30113 0.49852 1.00000
  Tm10 Tm 0.82733 0.61248 0.25296 1.00000
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