Navigation

HEAS Data Platform · Materials Science Database

Nd2TmTl3

Alexandria ALEX

Alex-ID: agm017143988 · Space group: Imma (#74)

Basic Information

Formula
Nd2TmTl3
Alex-ID
agm017143988
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
343.78
ų
Cell a
9.4476
Å
Cell b
9.4476
Å
Cell c
9.4476
Å
α angle
146.38
°
β angle
132.01
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TmTl3
Nd
4.00 · 33.3%
Tm
2.00 · 16.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.3556
eV/atom
Corrected total energy
-46.4974
eV
Raw total energy
-46.4974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
10.6123
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_2251_spg2

Decomposition

Nd3Tl5 Nd2Tm3Tl4 NdTl

Computed at

2025-04-14 04:17:28

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: agm017143988).

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 agm017143988
data_agm017143988
_cell_length_a     9.44759
_cell_length_b     9.44759
_cell_length_c     9.44759
_cell_angle_alpha  146.37650
_cell_angle_beta   132.01351
_cell_angle_gamma  59.86759
_cell_volume       343.78096
_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 0.91856 0.16856 0.75000 1.00000
  Nd2 Nd 0.24457 0.49457 0.75000 1.00000
  Nd3 Nd 0.08144 0.83144 0.25000 1.00000
  Nd4 Nd 0.75543 0.50543 0.25000 1.00000
  Tm1 Tm 0.58804 0.83804 0.75000 1.00000
  Tm2 Tm 0.41196 0.16196 0.25000 1.00000
  Tl1 Tl 0.65204 0.67024 0.98179 1.00000
  Tl2 Tl 0.81155 0.32976 0.48179 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.34796 0.32976 0.01821 1.00000
  Tl5 Tl 0.50000 0.00000 0.50000 1.00000
  Tl6 Tl 0.18845 0.67024 0.51821 1.00000
Get direct link