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Nd11Tm9Sc4

Alexandria ALEX

Alex-ID: agm005737726 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd11Tm9Sc4
Alex-ID
agm005737726
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
761.03
ų
Cell a
3.5877
Å
Cell b
15.1847
Å
Cell c
15.1847
Å
α angle
113.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd11Tm9Sc4
Nd
11.00 · 45.8%
Tm
9.00 · 37.5%
Sc
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
0.0517
eV/atom
Corrected total energy
-116.8248
eV
Raw total energy
-116.8248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
30.2885
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Nd NdTm2 Sc

Computed at

2023-07-11 07:13:20.730536

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: agm005737726).

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 agm005737726
data_agm005737726
_cell_length_a     3.58771
_cell_length_b     15.18470
_cell_length_c     15.18470
_cell_angle_alpha  113.07917
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       761.02759
_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 0.00000 0.59396 0.95456 1.00000
  Nd2 Nd 0.00000 0.40604 0.04544 1.00000
  Nd3 Nd 0.00000 0.95456 0.59396 1.00000
  Nd4 Nd 0.00000 0.04544 0.40604 1.00000
  Nd5 Nd 0.00000 0.62979 0.37021 1.00000
  Nd6 Nd 0.00000 0.37021 0.62979 1.00000
  Nd7 Nd 0.00000 0.84056 0.15944 1.00000
  Nd8 Nd 0.00000 0.15944 0.84056 1.00000
  Nd9 Nd 0.00000 0.00000 0.00000 1.00000
  Nd10 Nd 0.00000 0.70180 0.70180 1.00000
  Nd11 Nd 0.00000 0.29820 0.29820 1.00000
  Tm1 Tm 0.50000 0.62888 0.16697 1.00000
  Tm2 Tm 0.50000 0.37112 0.83303 1.00000
  Tm3 Tm 0.50000 0.16697 0.62888 1.00000
  Tm4 Tm 0.50000 0.83303 0.37112 1.00000
  Tm5 Tm 0.50000 0.78287 0.92631 1.00000
  Tm6 Tm 0.50000 0.21713 0.07369 1.00000
  Tm7 Tm 0.50000 0.92631 0.78287 1.00000
  Tm8 Tm 0.50000 0.07369 0.21713 1.00000
  Tm9 Tm 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.55436 0.75857 1.00000
  Sc2 Sc 0.50000 0.44564 0.24143 1.00000
  Sc3 Sc 0.50000 0.75857 0.55436 1.00000
  Sc4 Sc 0.50000 0.24143 0.44564 1.00000
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