Navigation

HEAS Data Platform · Materials Science Database

Nd5Er3Tm2

Alexandria ALEX

Alex-ID: agm005599208 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Nd5Er3Tm2
Alex-ID
agm005599208
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
669.93
ų
Cell a
9.9864
Å
Cell b
9.9841
Å
Cell c
11.2491
Å
α angle
129.35
°
β angle
129.36
°
γ angle
64.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Er3Tm2
Nd
10.00 · 50.0%
Er
6.00 · 30.0%
Tm
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
0.1809
eV/atom
Corrected total energy
-89.3688
eV
Raw total energy
-89.3688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
33.7561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

ErTm2 Er2Tm Nd

Computed at

2023-06-25 02:03:48.469317

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: agm005599208).

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 agm005599208
data_agm005599208
_cell_length_a     9.98642
_cell_length_b     9.98413
_cell_length_c     11.24910
_cell_angle_alpha  129.35265
_cell_angle_beta   129.35698
_cell_angle_gamma  64.61109
_cell_volume       669.92771
_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 0.27166 0.52166 0.04332 1.00000
  Nd2 Nd 0.72834 0.47834 0.95668 1.00000
  Nd3 Nd 0.02198 0.77198 0.54396 1.00000
  Nd4 Nd 0.51904 0.26904 0.53808 1.00000
  Nd5 Nd 0.97802 0.22802 0.45604 1.00000
  Nd6 Nd 0.48096 0.73096 0.46192 1.00000
  Nd7 Nd 0.88439 0.63713 0.76201 1.00000
  Nd8 Nd 0.11561 0.36287 0.23799 1.00000
  Nd9 Nd 0.37762 0.12487 0.76201 1.00000
  Nd10 Nd 0.62238 0.87513 0.23799 1.00000
  Er1 Er 0.22709 0.97709 0.95418 1.00000
  Er2 Er 0.77291 0.02291 0.04582 1.00000
  Er3 Er 0.71963 0.47226 0.24951 1.00000
  Er4 Er 0.28037 0.52774 0.75049 1.00000
  Er5 Er 0.02988 0.77726 0.24951 1.00000
  Er6 Er 0.97012 0.22274 0.75049 1.00000
  Tm1 Tm 0.78120 0.03453 0.75842 1.00000
  Tm2 Tm 0.21880 0.96547 0.24158 1.00000
  Tm3 Tm 0.47721 0.72389 0.75842 1.00000
  Tm4 Tm 0.52279 0.27611 0.24158 1.00000
Get direct link