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Nd4Y4Tm3

Alexandria ALEX

Alex-ID: agm003377792 · Space group: Immm (#71)

Basic Information

Formula
Nd4Y4Tm3
Alex-ID
agm003377792
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
358.88
ų
Cell a
3.5418
Å
Cell b
5.6418
Å
Cell c
18.2657
Å
α angle
81.13
°
β angle
84.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Y4Tm3
Nd
4.00 · 36.4%
Y
4.00 · 36.4%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
0.0569
eV/atom
Corrected total energy
-57.7298
eV
Raw total energy
-57.7298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6092
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

NdY2 YTm2 Nd

Computed at

2022-02-09 07:58:26.693792

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: agm003377792).

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 agm003377792
data_agm003377792
_cell_length_a     3.54178
_cell_length_b     5.64181
_cell_length_c     18.26574
_cell_angle_alpha  81.13409
_cell_angle_beta   84.42700
_cell_angle_gamma  90.00162
_cell_volume       358.87987
_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 0.54591 0.54681 0.90824 1.00000
  Nd2 Nd 0.45411 0.45321 0.09178 1.00000
  Nd3 Nd 0.32031 0.82039 0.35871 1.00000
  Nd4 Nd 0.67972 0.17964 0.64127 1.00000
  Y1 Y 0.59077 0.09129 0.81913 1.00000
  Y2 Y 0.26750 0.26731 0.46526 1.00000
  Y3 Y 0.73254 0.73273 0.53471 1.00000
  Y4 Y 0.40926 0.90873 0.18088 1.00000
  Tm1 Tm 0.13692 0.63699 0.72672 1.00000
  Tm2 Tm 0.86310 0.36303 0.27328 1.00000
  Tm3 Tm 0.00000 0.00000 0.00002 1.00000
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