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Nd2TmTl2

Alexandria ALEX

Alex-ID: agm003389074 · Space group: Immm (#71)

Basic Information

Formula
Nd2TmTl2
Alex-ID
agm003389074
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
154.41
ų
Cell a
4.8887
Å
Cell b
6.2251
Å
Cell c
6.2251
Å
α angle
67.66
°
β angle
66.88
°
γ angle
66.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TmTl2
Nd
2.00 · 40.0%
Tm
1.00 · 20.0%
Tl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.2755
eV/atom
Corrected total energy
-20.1262
eV
Raw total energy
-20.1262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1472
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

NdTm15 Nd2Tm3Tl4 Nd5Tl3

Computed at

2022-02-11 06:09:31.014630

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: agm003389074).

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 agm003389074
data_agm003389074
_cell_length_a     4.88867
_cell_length_b     6.22505
_cell_length_c     6.22505
_cell_angle_alpha  67.65848
_cell_angle_beta   66.87984
_cell_angle_gamma  66.87984
_cell_volume       154.41048
_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 0.19379 0.30621 0.30621 1.00000
  Nd2 Nd 0.80621 0.69379 0.69379 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.27760 0.72240 1.00000
  Tl2 Tl 0.50000 0.72240 0.27760 1.00000
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