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Nd4YTm10

Alexandria ALEX

Alex-ID: agm005996932 · Space group: I4/m (#87)

Basic Information

Formula
Nd4YTm10
Alex-ID
agm005996932
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
567.33
ų
Cell a
7.6840
Å
Cell b
9.4124
Å
Cell c
9.4124
Å
α angle
80.41
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4YTm10
Nd
4.00 · 26.7%
Y
1.00 · 6.7%
Tm
10.00 · 66.7%

Energy & Stability

Energy above hull
0.7787
eV/atom
Formation energy
0.7744
eV/atom
Corrected total energy
-58.6515
eV
Raw total energy
-58.6515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1691
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

YTm2 NdTm2

Computed at

2023-08-08 19:48:40.590278

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: agm005996932).

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 agm005996932
data_agm005996932
_cell_length_a     7.68396
_cell_length_b     9.41241
_cell_length_c     9.41241
_cell_angle_alpha  80.40906
_cell_angle_beta   65.90929
_cell_angle_gamma  65.90929
_cell_volume       567.32675
_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 0.39915 0.80204 0.39965 1.00000
  Nd2 Nd 0.79880 0.60035 0.80204 1.00000
  Nd3 Nd 0.20120 0.39965 0.19796 1.00000
  Nd4 Nd 0.60085 0.19796 0.60035 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.50000 0.50000 1.00000
  Tm2 Tm 0.65255 0.29824 0.89946 1.00000
  Tm3 Tm 0.04922 0.10054 0.29824 1.00000
  Tm4 Tm 0.44800 0.89946 0.70176 1.00000
  Tm5 Tm 0.85024 0.70176 0.10054 1.00000
  Tm6 Tm 0.34745 0.70176 0.10054 1.00000
  Tm7 Tm 0.75000 0.50000 0.50000 1.00000
  Tm8 Tm 0.14976 0.29824 0.89946 1.00000
  Tm9 Tm 0.55200 0.10054 0.29824 1.00000
  Tm10 Tm 0.95078 0.89946 0.70176 1.00000
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