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NdErTm5Sc2

Alexandria ALEX

Alex-ID: agm005162018 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NdErTm5Sc2
Alex-ID
agm005162018
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
545.09
ų
Cell a
5.5413
Å
Cell b
11.0166
Å
Cell c
9.2255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErTm5Sc2
Nd
2.00 · 11.1%
Er
2.00 · 11.1%
Tm
10.00 · 55.6%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
0.1734
eV/atom
Corrected total energy
-85.5910
eV
Raw total energy
-85.5910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
26.4691
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

ErTm5 Nd Sc

Computed at

2023-01-19 13:54:00.558441

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: agm005162018).

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 agm005162018
data_agm005162018
_cell_length_a     5.54134
_cell_length_b     11.01663
_cell_length_c     9.22551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.56623
_cell_volume       545.08629
_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 0.81476 0.62952 0.51685 1.00000
  Nd2 Nd 0.18524 0.37048 0.01685 1.00000
  Er1 Er 0.59641 0.19281 0.91959 1.00000
  Er2 Er 0.40359 0.80719 0.41959 1.00000
  Tm1 Tm 0.39288 0.78576 0.04696 1.00000
  Tm2 Tm 0.73495 0.46991 0.83504 1.00000
  Tm3 Tm 0.46852 0.93703 0.74843 1.00000
  Tm4 Tm 0.30855 0.61710 0.72012 1.00000
  Tm5 Tm 0.99143 0.98286 0.51821 1.00000
  Tm6 Tm 0.60712 0.21424 0.54696 1.00000
  Tm7 Tm 0.26505 0.53009 0.33504 1.00000
  Tm8 Tm 0.53148 0.06297 0.24843 1.00000
  Tm9 Tm 0.69145 0.38290 0.22012 1.00000
  Tm10 Tm 0.00857 0.01714 0.01821 1.00000
  Sc1 Sc 0.88699 0.77397 0.82384 1.00000
  Sc2 Sc 0.13979 0.27959 0.69494 1.00000
  Sc3 Sc 0.11301 0.22603 0.32384 1.00000
  Sc4 Sc 0.86021 0.72041 0.19494 1.00000
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