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Tl2InFeH

Alexandria ALEX

Alex-ID: agm007194151 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tl2InFeH
Alex-ID
agm007194151
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
204.66
ų
Cell a
3.2465
Å
Cell b
6.3531
Å
Cell c
9.9372
Å
α angle
86.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2InFeH
Tl
4.00 · 40.0%
In
2.00 · 20.0%
Fe
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3712
eV/atom
Formation energy
0.3400
eV/atom
Corrected total energy
-35.0091
eV
Raw total energy
-35.0091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
5.3466
Total magnetisation
4.4419
μB

Additional Information

Prototype ID

ABCD2_1746_spg12

Decomposition

Tl6In In FeH

Computed at

2024-06-24 12:00:46.541236

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: agm007194151).

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 agm007194151
data_agm007194151
_cell_length_a     3.24650
_cell_length_b     6.35311
_cell_length_c     9.93723
_cell_angle_alpha  86.92224
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.66330
_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
  Tl1 Tl 0.25000 0.75018 0.88406 1.00000
  Tl2 Tl 0.25000 0.77377 0.49557 1.00000
  Tl3 Tl 0.75000 0.24982 0.11594 1.00000
  Tl4 Tl 0.75000 0.22623 0.50443 1.00000
  In1 In 0.75000 0.76764 0.17656 1.00000
  In2 In 0.25000 0.23236 0.82344 1.00000
  Fe1 Fe 0.75000 0.52754 0.69221 1.00000
  Fe2 Fe 0.25000 0.47246 0.30779 1.00000
  H1 H 0.75000 0.77773 0.68533 1.00000
  H2 H 0.25000 0.22227 0.31467 1.00000
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