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ErTm2H7

Alexandria ALEX

Alex-ID: agm006209409 · Space group: Imm2 (#44)

Basic Information

Formula
ErTm2H7
Alex-ID
agm006209409
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
97.10
ų
Cell a
6.2052
Å
Cell b
5.0305
Å
Cell c
6.2022
Å
α angle
113.92
°
β angle
33.62
°
γ angle
113.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm2H7
H
7.00 · 70.0%
Tm
2.00 · 20.0%
Er
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.7502
eV/atom
Corrected total energy
-43.6856
eV
Raw total energy
-43.6856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1375
eV
DOS at Fermi level
1.3101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

ErTm3H8 Er3TmH8 TmH3

Computed at

2024-02-07 08:10:27

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: agm006209409).

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 agm006209409
data_agm006209409
_cell_length_a     6.20522
_cell_length_b     5.03054
_cell_length_c     6.20220
_cell_angle_alpha  113.92493
_cell_angle_beta   33.61728
_cell_angle_gamma  113.89983
_cell_volume       97.10478
_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
  H1 H 0.12367 0.82182 0.14752 1.00000
  H2 H 0.79419 0.98089 0.81740 1.00000
  H3 H 0.62267 0.55474 0.64689 1.00000
  H4 H 0.12370 0.29072 0.14735 1.00000
  H5 H 0.45167 0.64190 0.47589 1.00000
  H6 H 0.45190 0.12705 0.47549 1.00000
  H7 H 0.79468 0.47259 0.81726 1.00000
  Tm1 Tm 0.62352 0.05640 0.64718 1.00000
  Tm2 Tm 0.28753 0.71964 0.31020 1.00000
  Er1 Er 0.95887 0.39163 0.98298 1.00000
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