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Nd7TmAl4

Alexandria ALEX

Alex-ID: agm003669413 · Space group: C2/m (#12)

Basic Information

Formula
Nd7TmAl4
Alex-ID
agm003669413
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.25
ų
Cell a
5.6587
Å
Cell b
9.3376
Å
Cell c
7.6096
Å
α angle
77.50
°
β angle
68.17
°
γ angle
72.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7TmAl4
Nd
7.00 · 58.3%
Tm
1.00 · 8.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2036
eV/atom
Formation energy
-0.0612
eV/atom
Corrected total energy
-53.5942
eV
Raw total energy
-53.5942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
12.7151
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Tm2Al Nd NdAl

Computed at

2022-04-08 14:47:50.546632

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: agm003669413).

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 agm003669413
data_agm003669413
_cell_length_a     5.65870
_cell_length_b     9.33764
_cell_length_c     7.60962
_cell_angle_alpha  77.49802
_cell_angle_beta   68.17257
_cell_angle_gamma  72.36183
_cell_volume       353.25304
_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 0.79441 0.88116 0.53003 1.00000
  Nd2 Nd 0.20559 0.11884 0.46997 1.00000
  Nd3 Nd 0.06576 0.61387 0.25461 1.00000
  Nd4 Nd 0.93424 0.38613 0.74539 1.00000
  Nd5 Nd 0.29318 0.65003 0.76361 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.70682 0.34997 0.23639 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.55166 0.24091 0.65577 1.00000
  Al2 Al 0.44834 0.75909 0.34423 1.00000
  Al3 Al 0.67429 0.66869 0.98273 1.00000
  Al4 Al 0.32571 0.33131 0.01727 1.00000
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