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SrNd3Tm2

Alexandria ALEX

Alex-ID: agm020876006 · Space group: P2/m (#10)

Basic Information

Formula
SrNd3Tm2
Alex-ID
agm020876006
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
427.18
ų
Cell a
7.3317
Å
Cell b
3.6834
Å
Cell c
15.8181
Å
α angle
90.00
°
β angle
90.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd3Tm2
Sr
2.00 · 16.7%
Nd
6.00 · 50.0%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
0.0847
eV/atom
Corrected total energy
-48.8823
eV
Raw total energy
-48.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
17.1194
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_2951_spg12

Decomposition

NdTm2 Sr Nd

Computed at

2025-04-14 08:55:33

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: agm020876006).

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 agm020876006
data_agm020876006
_cell_length_a     7.33170
_cell_length_b     3.68342
_cell_length_c     15.81814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.09049
_cell_angle_gamma  90.00000
_cell_volume       427.17962
_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
  Sr1 Sr 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.24758 0.50000 0.31273 1.00000
  Nd2 Nd 0.75242 0.50000 0.68727 1.00000
  Nd3 Nd 0.75289 0.50000 0.99997 1.00000
  Nd4 Nd 0.49899 0.00000 0.83734 1.00000
  Nd5 Nd 0.24711 0.50000 0.00003 1.00000
  Nd6 Nd 0.50101 0.00000 0.16266 1.00000
  Tm1 Tm 0.99791 0.00000 0.16096 1.00000
  Tm2 Tm 0.24772 0.50000 0.68767 1.00000
  Tm3 Tm 0.75228 0.50000 0.31233 1.00000
  Tm4 Tm 0.00209 0.00000 0.83904 1.00000
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