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TmV(H3Ru)2

Alexandria ALEX

Alex-ID: agm007724490 · Space group: C2/c (#15)

Basic Information

Formula
TmV(H3Ru)2
Alex-ID
agm007724490
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
171.50
ų
Cell a
5.7233
Å
Cell b
5.7233
Å
Cell c
5.5495
Å
α angle
78.65
°
β angle
101.35
°
γ angle
81.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmV(H3Ru)2
Tm
2.00 · 10.0%
V
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.3142
eV/atom
Corrected total energy
-109.4436
eV
Raw total energy
-109.4436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0527
eV
DOS at Fermi level
4.8360
Total magnetisation
3.9572
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

VHRu3 VH2 V3Ru5 TmH5Ru

Computed at

2025-05-27 20:42:45

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: agm007724490).

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 agm007724490
data_agm007724490
_cell_length_a     5.72328
_cell_length_b     5.72328
_cell_length_c     5.54953
_cell_angle_alpha  78.64768
_cell_angle_beta   101.35232
_cell_angle_gamma  81.63696
_cell_volume       171.49903
_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 0.16803 0.16803 0.25000 1.00000
  Tm2 Tm 0.83197 0.83197 0.75000 1.00000
  V1 V 0.59825 0.59825 0.25000 1.00000
  V2 V 0.40175 0.40175 0.75000 1.00000
  H1 H 0.54345 0.89572 0.37195 1.00000
  H2 H 0.89572 0.54345 0.12805 1.00000
  H3 H 0.45655 0.10428 0.62805 1.00000
  H4 H 0.10428 0.45655 0.87195 1.00000
  H5 H 0.80949 0.17607 0.43460 1.00000
  H6 H 0.17607 0.80949 0.06540 1.00000
  H7 H 0.19051 0.82393 0.56540 1.00000
  H8 H 0.82393 0.19051 0.93460 1.00000
  H9 H 0.46875 0.34320 0.10943 1.00000
  H10 H 0.34320 0.46875 0.39057 1.00000
  H11 H 0.53125 0.65680 0.89057 1.00000
  H12 H 0.65680 0.53125 0.60943 1.00000
  Ru1 Ru 0.93122 0.32923 0.67247 1.00000
  Ru2 Ru 0.32923 0.93122 0.82753 1.00000
  Ru3 Ru 0.06878 0.67077 0.32753 1.00000
  Ru4 Ru 0.67077 0.06878 0.17247 1.00000
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