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Tm2Cr5H2

Alexandria ALEX

Alex-ID: agm007366537 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Cr5H2
Alex-ID
agm007366537
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.64
ų
Cell a
8.3916
Å
Cell b
8.3916
Å
Cell c
3.8002
Å
α angle
82.33
°
β angle
82.33
°
γ angle
29.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Cr5H2
Tm
2.00 · 22.2%
Cr
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4119
eV/atom
Formation energy
0.1491
eV/atom
Corrected total energy
-62.1974
eV
Raw total energy
-62.1974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
7.5214
Total magnetisation
3.5714
μB

Additional Information

Prototype ID

A2B2C5_824_spg12

Decomposition

Tm Cr TmH2

Computed at

2024-05-29 04:31:41.871409

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: agm007366537).

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 agm007366537
data_agm007366537
_cell_length_a     8.39159
_cell_length_b     8.39159
_cell_length_c     3.80017
_cell_angle_alpha  82.32594
_cell_angle_beta   82.32594
_cell_angle_gamma  29.78205
_cell_volume       131.64409
_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 0.60618 0.60618 0.84697 1.00000
  Tm2 Tm 0.39382 0.39382 0.15303 1.00000
  Cr1 Cr 0.83104 0.83104 0.70031 1.00000
  Cr2 Cr 0.16896 0.16896 0.29969 1.00000
  Cr3 Cr 0.24979 0.24979 0.74654 1.00000
  Cr4 Cr 0.75021 0.75021 0.25346 1.00000
  Cr5 Cr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.13819 0.13819 0.80482 1.00000
  H2 H 0.86181 0.86181 0.19518 1.00000
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