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Nd2ErTm3

Alexandria ALEX

Alex-ID: agm003408917 · Space group: C2/m (#12)

Basic Information

Formula
Nd2ErTm3
Alex-ID
agm003408917
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.11
ų
Cell a
3.4858
Å
Cell b
9.0254
Å
Cell c
12.9124
Å
α angle
78.11
°
β angle
82.24
°
γ angle
78.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErTm3
Nd
4.00 · 33.3%
Er
2.00 · 16.7%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
0.1258
eV/atom
Corrected total energy
-53.5347
eV
Raw total energy
-53.5347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
19.0650
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C3_1038_spg12

Decomposition

ErTm2 ErTm5 Nd

Computed at

2022-02-13 16:10:24.557986

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: agm003408917).

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 agm003408917
data_agm003408917
_cell_length_a     3.48576
_cell_length_b     9.02540
_cell_length_c     12.91241
_cell_angle_alpha  78.10873
_cell_angle_beta   82.24271
_cell_angle_gamma  78.86577
_cell_volume       388.10834
_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 0.81974 0.48063 0.87989 1.00000
  Nd2 Nd 0.18026 0.51937 0.12011 1.00000
  Nd3 Nd 0.65527 0.15784 0.53162 1.00000
  Nd4 Nd 0.34473 0.84216 0.46838 1.00000
  Er1 Er 0.43734 0.48285 0.64248 1.00000
  Er2 Er 0.56266 0.51715 0.35752 1.00000
  Tm1 Tm 0.03918 0.12965 0.79198 1.00000
  Tm2 Tm 0.96082 0.87035 0.20802 1.00000
  Tm3 Tm 0.59833 0.82947 0.97387 1.00000
  Tm4 Tm 0.40167 0.17053 0.02613 1.00000
  Tm5 Tm 0.73743 0.81743 0.70771 1.00000
  Tm6 Tm 0.26257 0.18257 0.29229 1.00000
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