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TmBeCo2H

Alexandria ALEX

Alex-ID: agm007249765 · Space group: Cmcm (#63)

Basic Information

Formula
TmBeCo2H
Alex-ID
agm007249765
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
113.64
ų
Cell a
5.1974
Å
Cell b
5.1974
Å
Cell c
6.8107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmBeCo2H
Tm
2.00 · 20.0%
Be
2.00 · 20.0%
Co
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-0.2992
eV/atom
Corrected total energy
-54.3616
eV
Raw total energy
-54.3616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
10.0188
Total magnetisation
3.7813
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

TmH2 TmCo2 BeCo

Computed at

2024-03-16 07:14:42.487594

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: agm007249765).

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 agm007249765
data_agm007249765
_cell_length_a     5.19735
_cell_length_b     5.19735
_cell_length_c     6.81074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.85215
_cell_volume       113.64005
_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 0.05035 0.94965 0.25000 1.00000
  Tm2 Tm 0.94965 0.05035 0.75000 1.00000
  Be1 Be 0.77287 0.22713 0.25000 1.00000
  Be2 Be 0.22713 0.77287 0.75000 1.00000
  Co1 Co 0.33057 0.66943 0.44535 1.00000
  Co2 Co 0.66943 0.33057 0.55465 1.00000
  Co3 Co 0.33057 0.66943 0.05465 1.00000
  Co4 Co 0.66943 0.33057 0.94535 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
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