Navigation

HEAS Data Platform · Materials Science Database

CaTm(H3Au)2

Alexandria ALEX

Alex-ID: agm007465271 · Space group: C2/c (#15)

Basic Information

Formula
CaTm(H3Au)2
Alex-ID
agm007465271
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
231.39
ų
Cell a
6.2248
Å
Cell b
6.3506
Å
Cell c
6.2274
Å
α angle
102.26
°
β angle
97.07
°
γ angle
102.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm(H3Au)2
Ca
2.00 · 10.0%
Tm
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.4210
eV/atom
Corrected total energy
-73.3542
eV
Raw total energy
-73.3542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.2294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

CaH10 Ca2Au7 TmH3 CaH2

Computed at

2025-05-27 01:11:29

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: agm007465271).

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 agm007465271
data_agm007465271
_cell_length_a     6.22482
_cell_length_b     6.35064
_cell_length_c     6.22740
_cell_angle_alpha  102.25560
_cell_angle_beta   97.06668
_cell_angle_gamma  102.28371
_cell_volume       231.38628
_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 0.82342 0.25013 0.17673 1.00000
  Ca2 Ca 0.17658 0.74987 0.82327 1.00000
  Tm1 Tm 0.41892 0.25006 0.58135 1.00000
  Tm2 Tm 0.58108 0.74994 0.41865 1.00000
  H1 H 0.44233 0.13898 0.91854 1.00000
  H2 H 0.08149 0.36107 0.55807 1.00000
  H3 H 0.55767 0.86102 0.08146 1.00000
  H4 H 0.91851 0.63893 0.44193 1.00000
  H5 H 0.18380 0.05062 0.21429 1.00000
  H6 H 0.78599 0.44986 0.81652 1.00000
  H7 H 0.81620 0.94938 0.78571 1.00000
  H8 H 0.21401 0.55014 0.18348 1.00000
  H9 H 0.58947 0.41071 0.36897 1.00000
  H10 H 0.63119 0.08938 0.41065 1.00000
  H11 H 0.41053 0.58929 0.63103 1.00000
  H12 H 0.36881 0.91062 0.58935 1.00000
  Au1 Au 0.05848 0.83422 0.31797 1.00000
  Au2 Au 0.68203 0.66607 0.94167 1.00000
  Au3 Au 0.94152 0.16578 0.68203 1.00000
  Au4 Au 0.31797 0.33393 0.05833 1.00000
Get direct link