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Nd3Tm4Tl

Alexandria ALEX

Alex-ID: agm005998476 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd3Tm4Tl
Alex-ID
agm005998476
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
247.37
ų
Cell a
4.1028
Å
Cell b
4.1028
Å
Cell c
14.6955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm4Tl
Tl
1.00 · 12.5%
Tm
4.00 · 50.0%
Nd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-34.3988
eV
Raw total energy
-34.3988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.2925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

NdTm2 Nd2Tm7 Nd5Tl3

Computed at

2023-09-30 20:44:01.156327

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: agm005998476).

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 agm005998476
data_agm005998476
_cell_length_a     4.10280
_cell_length_b     4.10280
_cell_length_c     14.69545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.36780
_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
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.88983 1.00000
  Tm2 Tm 0.00000 0.00000 0.11017 1.00000
  Tm3 Tm 0.00000 0.00000 0.36866 1.00000
  Tm4 Tm 0.00000 0.00000 0.63134 1.00000
  Nd1 Nd 0.50000 0.50000 0.24610 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.75390 1.00000
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