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Gd2TlNi2

Alexandria ALEX

Alex-ID: agm002227646 · Space group: Cmmm (#65)

Basic Information

Formula
Gd2TlNi2
Alex-ID
agm002227646
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
107.23
ų
Cell a
3.7440
Å
Cell b
3.9112
Å
Cell c
7.5792
Å
α angle
104.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2TlNi2
Ni
2.00 · 40.0%
Tl
1.00 · 20.0%
Gd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4497
eV/atom
Corrected total energy
-44.3442
eV
Raw total energy
-44.3442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
3.0040
Total magnetisation
14.1503
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

Gd2TlNi2

Computed at

2018-12-01 11:34:02

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: agm002227646).

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 agm002227646
data_agm002227646
_cell_length_a     3.74401
_cell_length_b     3.91123
_cell_length_c     7.57916
_cell_angle_alpha  104.94934
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.23034
_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
  Ni1 Ni 0.00000 0.20095 0.40172 1.00000
  Ni2 Ni 0.00000 0.79905 0.59828 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Gd1 Gd 0.50000 0.63906 0.27840 1.00000
  Gd2 Gd 0.50000 0.36094 0.72160 1.00000
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