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SrTmCu4H3

Alexandria ALEX

Alex-ID: agm085779785 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
SrTmCu4H3
Alex-ID
agm085779785
Elements
4
Sites
9
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
128.69
ų
Cell a
4.5444
Å
Cell b
4.5444
Å
Cell c
7.2533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTmCu4H3
Sr
1.00 · 11.1%
Tm
1.00 · 11.1%
Cu
4.00 · 44.4%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2031
eV/atom
Formation energy
-0.1883
eV/atom
Corrected total energy
-34.2149
eV
Raw total energy
-34.2149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1428
eV
DOS at Fermi level
1.7807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_221_spg3

Decomposition

Tm2Cu7 SrH2 TmH2 Cu

Computed at

2025-02-23 01:33:15

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: agm085779785).

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 agm085779785
data_agm085779785
_cell_length_a     4.54436
_cell_length_b     4.54436
_cell_length_c     7.25326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.78270
_cell_volume       128.68577
_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
  Sr1 Sr 0.50000 0.50000 0.48294 1.00000
  Tm1 Tm 0.50000 0.50000 0.98477 1.00000
  Cu1 Cu 0.15988 0.84012 0.79926 1.00000
  Cu2 Cu 0.82653 0.17347 0.16006 1.00000
  Cu3 Cu 0.84012 0.15988 0.79926 1.00000
  Cu4 Cu 0.17347 0.82653 0.16006 1.00000
  H1 H 0.00000 0.50000 0.66051 1.00000
  H2 H 0.00000 0.00000 0.29347 1.00000
  H3 H 0.50000 0.00000 0.66051 1.00000
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