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Tm4Si2AsH

Alexandria ALEX

Alex-ID: agm007488538 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm4Si2AsH
Alex-ID
agm007488538
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
349.53
ų
Cell a
6.7939
Å
Cell b
6.7939
Å
Cell c
13.7118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Si2AsH
Tm
8.00 · 50.0%
Si
4.00 · 25.0%
As
2.00 · 12.5%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.8051
eV/atom
Corrected total energy
-86.1245
eV
Raw total energy
-86.1245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0557
eV
DOS at Fermi level
2.9441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Tm10Si6H TmH2 TmSi TmAs

Computed at

2024-06-24 12:01:17.053953

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: agm007488538).

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 agm007488538
data_agm007488538
_cell_length_a     6.79386
_cell_length_b     6.79386
_cell_length_c     13.71177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.47672
_cell_volume       349.52852
_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 0.72401 0.27599 0.12471 1.00000
  Tm2 Tm 0.27599 0.72401 0.62471 1.00000
  Tm3 Tm 0.27599 0.72401 0.87529 1.00000
  Tm4 Tm 0.72401 0.27599 0.37529 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Tm6 Tm 0.00000 0.00000 0.00000 1.00000
  Tm7 Tm 0.55691 0.44309 0.75000 1.00000
  Tm8 Tm 0.44309 0.55691 0.25000 1.00000
  Si1 Si 0.63492 0.36508 0.56173 1.00000
  Si2 Si 0.36508 0.63492 0.06173 1.00000
  Si3 Si 0.36508 0.63492 0.43827 1.00000
  Si4 Si 0.63492 0.36508 0.93827 1.00000
  As1 As 0.89255 0.10745 0.75000 1.00000
  As2 As 0.10745 0.89255 0.25000 1.00000
  H1 H 0.16506 0.83494 0.75000 1.00000
  H2 H 0.83494 0.16506 0.25000 1.00000
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