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Nd2Er2Tm3

Alexandria ALEX

Alex-ID: agm118550848 · Space group: P3m1 (#156)

Basic Information

Formula
Nd2Er2Tm3
Alex-ID
agm118550848
Elements
3
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
222.00
ų
Cell a
3.5832
Å
Cell b
3.5834
Å
Cell c
19.9641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er2Tm3
Nd
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-32.0100
eV
Raw total energy
-32.0100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
10.8720
Total magnetisation
0.3580
μB

Additional Information

Prototype ID

A2B2C3_1825_spg2

Decomposition

ErTm2 Er2Tm Nd

Computed at

2025-07-01 07:29:25

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: agm118550848).

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 agm118550848
data_agm118550848
_cell_length_a     3.58325
_cell_length_b     3.58338
_cell_length_c     19.96407
_cell_angle_alpha  90.00304
_cell_angle_beta   90.00027
_cell_angle_gamma  60.00195
_cell_volume       222.00289
_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 0.47615 0.61918 0.57556 1.00000
  Nd2 Nd 0.80942 0.95250 0.42277 1.00000
  Er1 Er 0.14256 0.28626 0.27730 1.00000
  Er2 Er 0.14309 0.28505 0.72274 1.00000
  Tm1 Tm 0.80983 0.95177 0.86245 1.00000
  Tm2 Tm 0.80931 0.95287 0.13866 1.00000
  Tm3 Tm 0.14298 0.28570 0.00052 1.00000
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