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Nd7Er2Tm3

Alexandria ALEX

Alex-ID: agm027200344 · Space group: C2/m (#12)

Basic Information

Formula
Nd7Er2Tm3
Alex-ID
agm027200344
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.03
ų
Cell a
17.4597
Å
Cell b
17.4597
Å
Cell c
6.2329
Å
α angle
86.54
°
β angle
93.46
°
γ angle
167.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Er2Tm3
Nd
7.00 · 58.3%
Er
2.00 · 16.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-55.7529
eV
Raw total energy
-55.7529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
15.5913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

ErTm2 Er2Tm Nd

Computed at

2025-01-21 06:07:34

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: agm027200344).

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 agm027200344
data_agm027200344
_cell_length_a     17.45967
_cell_length_b     17.45967
_cell_length_c     6.23289
_cell_angle_alpha  86.54131
_cell_angle_beta   93.45869
_cell_angle_gamma  167.94704
_cell_volume       396.02649
_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 0.25039 0.74961 0.74888 1.00000
  Nd2 Nd 0.74961 0.25039 0.25112 1.00000
  Nd3 Nd 0.58573 0.41427 0.19066 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.41427 0.58573 0.80934 1.00000
  Nd6 Nd 0.91571 0.08429 0.30829 1.00000
  Nd7 Nd 0.08429 0.91571 0.69171 1.00000
  Er1 Er 0.66733 0.33267 0.88660 1.00000
  Er2 Er 0.33267 0.66733 0.11340 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.16713 0.83287 0.38836 1.00000
  Tm3 Tm 0.83287 0.16713 0.61164 1.00000
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