Navigation

HEAS Data Platform · Materials Science Database

Ca8TmH4

Alexandria ALEX

Alex-ID: agm098139792 · Space group: C2/m (#12)

Basic Information

Formula
Ca8TmH4
Alex-ID
agm098139792
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.06
ų
Cell a
3.8291
Å
Cell b
10.0516
Å
Cell c
10.3267
Å
α angle
67.95
°
β angle
100.49
°
γ angle
100.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8TmH4
Ca
8.00 · 61.5%
Tm
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.2546
eV/atom
Corrected total energy
-36.7564
eV
Raw total energy
-36.7564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1104_spg8

Decomposition

Ca TmH2 CaH2

Computed at

2025-06-15 14:26:40

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: agm098139792).

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 agm098139792
data_agm098139792
_cell_length_a     3.82906
_cell_length_b     10.05160
_cell_length_c     10.32673
_cell_angle_alpha  67.95214
_cell_angle_beta   100.49353
_cell_angle_gamma  100.87955
_cell_volume       359.05645
_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
  Ca1 Ca 0.72234 0.19817 0.25098 1.00000
  Ca2 Ca 0.83848 0.76472 0.91171 1.00000
  Ca3 Ca 0.61693 0.63913 0.58878 1.00000
  Ca4 Ca 0.95242 0.28782 0.61317 1.00000
  Ca5 Ca 0.04765 0.86596 0.23299 1.00000
  Ca6 Ca 0.38305 0.51469 0.25743 1.00000
  Ca7 Ca 0.16155 0.38914 0.93447 1.00000
  Ca8 Ca 0.27745 0.95567 0.59510 1.00000
  Tm1 Tm 0.50010 0.07693 0.92309 1.00000
  H1 H 0.97407 0.95482 0.99348 1.00000
  H2 H 0.25059 0.33185 0.17364 1.00000
  H3 H 0.02611 0.19908 0.85266 1.00000
  H4 H 0.74926 0.82201 0.67252 1.00000
Get direct link