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TmMg2CrH8

Alexandria ALEX

Alex-ID: agm007423906 · Space group: P2/m (#10)

Basic Information

Formula
TmMg2CrH8
Alex-ID
agm007423906
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
103.31
ų
Cell a
4.4866
Å
Cell b
4.3435
Å
Cell c
5.8362
Å
α angle
65.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg2CrH8
Tm
1.00 · 8.3%
Mg
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.3038
eV/atom
Corrected total energy
-46.8477
eV
Raw total energy
-46.8477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0726
eV
DOS at Fermi level
0.8990
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

Mg2CrH8 TmH3 MgH2 Cr

Computed at

2024-02-08 18:14:01

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: agm007423906).

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 agm007423906
data_agm007423906
_cell_length_a     4.48665
_cell_length_b     4.34345
_cell_length_c     5.83616
_cell_angle_alpha  65.27879
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.30925
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.31837 0.28763 1.00000
  Mg2 Mg 0.50000 0.68163 0.71237 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.74341 0.16167 0.63157 1.00000
  H2 H 0.25659 0.16167 0.63157 1.00000
  H3 H 0.00000 0.63981 0.78891 1.00000
  H4 H 0.25659 0.83833 0.36843 1.00000
  H5 H 0.74341 0.83833 0.36843 1.00000
  H6 H 0.00000 0.36019 0.21109 1.00000
  H7 H 0.50000 0.23802 0.96826 1.00000
  H8 H 0.50000 0.76198 0.03174 1.00000
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