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Tm(BeH2)4

Alexandria ALEX

Alex-ID: agm098375496 · Space group: P1 (#1)

Basic Information

Formula
Tm(BeH2)4
Alex-ID
agm098375496
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.17
ų
Cell a
4.3051
Å
Cell b
4.2503
Å
Cell c
6.0508
Å
α angle
93.03
°
β angle
85.92
°
γ angle
118.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(BeH2)4
Tm
1.00 · 7.7%
Be
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3665
eV/atom
Formation energy
0.0509
eV/atom
Corrected total energy
-44.6328
eV
Raw total energy
-44.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_770_spg1

Decomposition

TmH3 BeH2 TmBe13

Computed at

2025-04-29 23:15:42

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: agm098375496).

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 agm098375496
data_agm098375496
_cell_length_a     4.30505
_cell_length_b     4.25030
_cell_length_c     6.05076
_cell_angle_alpha  93.03343
_cell_angle_beta   85.91929
_cell_angle_gamma  118.34725
_cell_volume       97.16888
_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 0.12849 0.07770 0.66154 1.00000
  Be1 Be 0.01821 0.08391 0.11584 1.00000
  Be2 Be 0.54137 0.60945 0.00985 1.00000
  Be3 Be 0.51606 0.09642 0.06413 1.00000
  Be4 Be 0.02509 0.57490 0.97038 1.00000
  H1 H 0.30065 0.16219 0.27115 1.00000
  H2 H 0.76605 0.68295 0.40046 1.00000
  H3 H 0.76543 0.11796 0.41749 1.00000
  H4 H 0.30102 0.69622 0.32772 1.00000
  H5 H 0.67434 0.10282 0.55088 1.00000
  H6 H 0.23657 0.63917 0.45325 1.00000
  H7 H 0.04971 0.54877 0.73202 1.00000
  H8 H 0.67702 0.60755 0.52529 1.00000
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