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Nd3Tm3Tl4

Alexandria ALEX

Alex-ID: agm009093378 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Nd3Tm3Tl4
Alex-ID
agm009093378
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
301.84
ų
Cell a
8.1518
Å
Cell b
8.1518
Å
Cell c
4.5425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm3Tl4
Nd
3.00 · 30.0%
Tm
3.00 · 30.0%
Tl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.2966
eV/atom
Corrected total energy
-40.1632
eV
Raw total energy
-40.1632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
12.0138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

NdTm15 Nd2Tm3Tl4 Nd5Tl3

Computed at

2024-05-14 17:54:31.035931

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: agm009093378).

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 agm009093378
data_agm009093378
_cell_length_a     8.15185
_cell_length_b     8.15185
_cell_length_c     4.54251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.64785
_cell_volume       301.84225
_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 0.16863 0.16863 0.50000 1.00000
  Nd2 Nd 0.32989 0.67482 0.50000 1.00000
  Nd3 Nd 0.67482 0.32989 0.50000 1.00000
  Tm1 Tm 0.00054 0.49944 0.00000 1.00000
  Tm2 Tm 0.49944 0.00054 0.00000 1.00000
  Tm3 Tm 0.82748 0.82748 0.50000 1.00000
  Tl1 Tl 0.37079 0.37079 0.00000 1.00000
  Tl2 Tl 0.63748 0.63748 0.00000 1.00000
  Tl3 Tl 0.86584 0.12510 0.00000 1.00000
  Tl4 Tl 0.12510 0.86584 0.00000 1.00000
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