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Pm(Tm2H)4

Alexandria ALEX

Alex-ID: agm098073004 · Space group: Pm (#6)

Basic Information

Formula
Pm(Tm2H)4
Alex-ID
agm098073004
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
278.20
ų
Cell a
3.4996
Å
Cell b
9.6109
Å
Cell c
9.5907
Å
α angle
59.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Tm2H)4
Pm
1.00 · 7.7%
Tm
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.2559
eV/atom
Corrected total energy
-56.8084
eV
Raw total energy
-56.8084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5673
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB4C8_353_spg12

Decomposition

PmTm8 PmTm2 TmH2

Computed at

2025-06-15 23:15:53

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: agm098073004).

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 agm098073004
data_agm098073004
_cell_length_a     3.49959
_cell_length_b     9.61093
_cell_length_c     9.59075
_cell_angle_alpha  59.59105
_cell_angle_beta   89.99729
_cell_angle_gamma  89.99664
_cell_volume       278.20246
_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
  Pm1 Pm 0.30767 0.02404 0.01856 1.00000
  Tm1 Tm 0.80767 0.34867 0.03768 1.00000
  Tm2 Tm 0.80779 0.67943 0.34542 1.00000
  Tm3 Tm 0.80769 0.69566 0.68445 1.00000
  Tm4 Tm 0.80766 0.04157 0.68249 1.00000
  Tm5 Tm 0.30768 0.00970 0.37613 1.00000
  Tm6 Tm 0.30778 0.36717 0.34932 1.00000
  Tm7 Tm 0.30753 0.38770 0.68512 1.00000
  Tm8 Tm 0.30784 0.69490 0.98986 1.00000
  H1 H 0.80760 0.88153 0.95871 1.00000
  H2 H 0.30761 0.52397 0.85342 1.00000
  H3 H 0.80786 0.40022 0.49865 1.00000
  H4 H 0.80763 0.94543 0.52018 1.00000
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