Navigation

HEAS Data Platform · Materials Science Database

Er2(TmH3)3

Alexandria ALEX

Alex-ID: agm006207641 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Er2(TmH3)3
Alex-ID
agm006207641
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
174.44
ų
Cell a
4.6764
Å
Cell b
4.6764
Å
Cell c
9.2108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(TmH3)3
Er
2.00 · 14.3%
Tm
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4243
eV/atom
Formation energy
-0.3436
eV/atom
Corrected total energy
-56.5086
eV
Raw total energy
-56.5086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.3363
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C9_308_spg164

Decomposition

ErTm3H8 Er3TmH8 ErTm5

Computed at

2024-02-01 21:36:49

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: agm006207641).

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 agm006207641
data_agm006207641
_cell_length_a     4.67641
_cell_length_b     4.67641
_cell_length_c     9.21082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.44299
_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
  Er1 Er 0.33333 0.66667 0.80347 1.00000
  Er2 Er 0.66667 0.33333 0.19653 1.00000
  Tm1 Tm 0.33333 0.66667 0.40864 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.66667 0.33333 0.59136 1.00000
  H1 H 0.82137 0.64275 0.39773 1.00000
  H2 H 0.82137 0.17863 0.39773 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.17863 0.82137 0.60227 1.00000
  H5 H 0.64275 0.82137 0.60227 1.00000
  H6 H 0.35725 0.17863 0.39773 1.00000
  H7 H 0.17863 0.35725 0.60227 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
Get direct link