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CaTm(H3Au)2

Alexandria ALEX

Alex-ID: agm007724459 · Space group: C2/c (#15)

Basic Information

Formula
CaTm(H3Au)2
Alex-ID
agm007724459
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
224.86
ų
Cell a
6.1592
Å
Cell b
6.1580
Å
Cell c
6.2714
Å
α angle
101.07
°
β angle
101.09
°
γ angle
98.46
°

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
0.1602
eV/atom
Formation energy
-0.3651
eV/atom
Corrected total energy
-72.2354
eV
Raw total energy
-72.2354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
2.4947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

CaH10 Ca2Au7 TmH3 CaH2

Computed at

2025-05-27 01:10:11

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: agm007724459).

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 agm007724459
data_agm007724459
_cell_length_a     6.15921
_cell_length_b     6.15800
_cell_length_c     6.27138
_cell_angle_alpha  101.06950
_cell_angle_beta   101.08729
_cell_angle_gamma  98.46129
_cell_volume       224.85845
_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 0.57834 0.42145 0.25003 1.00000
  Ca2 Ca 0.42166 0.57855 0.74997 1.00000
  Tm1 Tm 0.17305 0.82638 0.24927 1.00000
  Tm2 Tm 0.82695 0.17362 0.75073 1.00000
  H1 H 0.93300 0.46666 0.13647 1.00000
  H2 H 0.53215 0.06657 0.36269 1.00000
  H3 H 0.06700 0.53334 0.86353 1.00000
  H4 H 0.46785 0.93343 0.63731 1.00000
  H5 H 0.17996 0.16533 0.02628 1.00000
  H6 H 0.83456 0.81996 0.47326 1.00000
  H7 H 0.82004 0.83467 0.97372 1.00000
  H8 H 0.16544 0.18004 0.52674 1.00000
  H9 H 0.32381 0.58540 0.39616 1.00000
  H10 H 0.41432 0.67565 0.10343 1.00000
  H11 H 0.67619 0.41460 0.60384 1.00000
  H12 H 0.58568 0.32435 0.89657 1.00000
  Au1 Au 0.31755 0.05888 0.82407 1.00000
  Au2 Au 0.94098 0.68255 0.67559 1.00000
  Au3 Au 0.68245 0.94112 0.17593 1.00000
  Au4 Au 0.05902 0.31745 0.32441 1.00000
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