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Tm2Mg4H

Alexandria ALEX

Alex-ID: agm096380895 · Space group: Pmmm (#47)

Basic Information

Formula
Tm2Mg4H
Alex-ID
agm096380895
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
164.38
ų
Cell a
3.6946
Å
Cell b
5.0633
Å
Cell c
8.7870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Mg4H
Tm
2.00 · 28.6%
Mg
4.00 · 57.1%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2079
eV/atom
Formation energy
0.0008
eV/atom
Corrected total energy
-18.5557
eV
Raw total energy
-18.5557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

TmMg2 TmMg3 TmH2

Computed at

2025-04-10 19:52:43

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: agm096380895).

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 agm096380895
data_agm096380895
_cell_length_a     3.69455
_cell_length_b     5.06334
_cell_length_c     8.78696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.37574
_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
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.83044 1.00000
  Mg2 Mg 0.50000 0.00000 0.33537 1.00000
  Mg3 Mg 0.50000 0.00000 0.66463 1.00000
  Mg4 Mg 0.50000 0.50000 0.16956 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
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