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Tm4In2H

Alexandria ALEX

Alex-ID: agm003447664 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm4In2H
Alex-ID
agm003447664
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
339.02
ų
Cell a
5.9296
Å
Cell b
6.6417
Å
Cell c
9.3832
Å
α angle
90.00
°
β angle
113.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4In2H
Tm
8.00 · 57.1%
In
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.3996
eV/atom
Corrected total energy
-58.9248
eV
Raw total energy
-58.9248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2540
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C4_1346_spg11

Decomposition

Tm2InH Tm2In

Computed at

2022-02-17 17:26:11.059254

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: agm003447664).

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 agm003447664
data_agm003447664
_cell_length_a     5.92960
_cell_length_b     6.64166
_cell_length_c     9.38325
_cell_angle_alpha  90.00000
_cell_angle_beta   113.44952
_cell_angle_gamma  90.00000
_cell_volume       339.01521
_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
  Tm1 Tm 0.54108 0.49880 0.26789 1.00000
  Tm2 Tm 0.11203 0.75000 0.93409 1.00000
  Tm3 Tm 0.88797 0.25000 0.06591 1.00000
  Tm4 Tm 0.54108 0.00120 0.26789 1.00000
  Tm5 Tm 0.89197 0.25000 0.62558 1.00000
  Tm6 Tm 0.45892 0.99880 0.73211 1.00000
  Tm7 Tm 0.45892 0.50120 0.73211 1.00000
  Tm8 Tm 0.10803 0.75000 0.37442 1.00000
  In1 In 0.69452 0.75000 0.04178 1.00000
  In2 In 0.30548 0.25000 0.95822 1.00000
  In3 In 0.20546 0.25000 0.41938 1.00000
  In4 In 0.79454 0.75000 0.58062 1.00000
  H1 H 0.27963 0.75000 0.20175 1.00000
  H2 H 0.72037 0.25000 0.79825 1.00000
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