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NdScTlH

Alexandria ALEX

Alex-ID: agm007459922 · Space group: P4/nmm (#129)

Basic Information

Formula
NdScTlH
Alex-ID
agm007459922
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
165.94
ų
Cell a
4.2416
Å
Cell b
4.2416
Å
Cell c
9.2236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdScTlH
Nd
2.00 · 25.0%
Sc
2.00 · 25.0%
Tl
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3465
eV/atom
Formation energy
-0.1456
eV/atom
Corrected total energy
-34.5845
eV
Raw total energy
-34.5845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0551
eV
DOS at Fermi level
8.4662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_60_spg129

Decomposition

NdTl NdScTl ScH2

Computed at

2024-05-29 10:26:47.343038

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: agm007459922).

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 agm007459922
data_agm007459922
_cell_length_a     4.24161
_cell_length_b     4.24161
_cell_length_c     9.22362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.94461
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.90351 1.00000
  Sc2 Sc 0.00000 0.50000 0.09649 1.00000
  Tl1 Tl 0.00000 0.50000 0.77043 1.00000
  Tl2 Tl 0.50000 0.00000 0.22957 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
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