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Nd7Y2Tm3

Alexandria ALEX

Alex-ID: agm005602074 · Space group: P2/m (#10)

Basic Information

Formula
Nd7Y2Tm3
Alex-ID
agm005602074
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
428.96
ų
Cell a
5.5268
Å
Cell b
6.2986
Å
Cell c
12.3227
Å
α angle
90.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Y2Tm3
Nd
7.00 · 58.3%
Y
2.00 · 16.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2983
eV/atom
Formation energy
0.2948
eV/atom
Corrected total energy
-56.2100
eV
Raw total energy
-56.2100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
18.6522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

NdY2 YTm2 Nd

Computed at

2023-06-13 17:39:43.067625

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: agm005602074).

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 agm005602074
data_agm005602074
_cell_length_a     5.52680
_cell_length_b     6.29859
_cell_length_c     12.32268
_cell_angle_alpha  90.11113
_cell_angle_beta   89.99992
_cell_angle_gamma  90.00032
_cell_volume       428.96412
_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 0.50000 0.24349 0.45492 1.00000
  Nd2 Nd 0.50000 0.75651 0.54508 1.00000
  Nd3 Nd 1.00000 0.44630 0.18224 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.00000 0.55370 0.81776 1.00000
  Nd6 Nd 0.50000 0.90650 0.82831 1.00000
  Nd7 Nd 0.50000 0.09350 0.17169 1.00000
  Y1 Y 0.50000 0.61757 0.27581 1.00000
  Y2 Y 0.50000 0.38244 0.72419 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 1.00000 0.93862 0.34311 1.00000
  Tm3 Tm 0.00000 0.06138 0.65689 1.00000
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