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CaTm5As6

Alexandria ALEX

Alex-ID: agm006126567 · Space group: C2/m (#12)

Basic Information

Formula
CaTm5As6
Alex-ID
agm006126567
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.32
ų
Cell a
7.0794
Å
Cell b
7.0794
Å
Cell c
7.0969
Å
α angle
99.57
°
β angle
99.57
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm5As6
Ca
1.00 · 8.3%
Tm
5.00 · 41.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-1.4097
eV/atom
Corrected total energy
-69.1730
eV
Raw total energy
-69.1730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

TmAs CaAs

Computed at

2023-08-20 05:19:03.954549

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: agm006126567).

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 agm006126567
data_agm006126567
_cell_length_a     7.07936
_cell_length_b     7.07936
_cell_length_c     7.09695
_cell_angle_alpha  99.56585
_cell_angle_beta   99.56585
_cell_angle_gamma  120.05688
_cell_volume       290.31927
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.83524 0.16476 0.50000 1.00000
  Tm2 Tm 0.66743 0.33257 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.33257 0.66743 1.00000 1.00000
  Tm5 Tm 0.16476 0.83524 0.50000 1.00000
  As1 As 0.42509 0.08494 0.25385 1.00000
  As2 As 0.91506 0.57491 0.74615 1.00000
  As3 As 0.25592 0.25592 0.74652 1.00000
  As4 As 0.74408 0.74408 0.25348 1.00000
  As5 As 0.08494 0.42509 0.25385 1.00000
  As6 As 0.57491 0.91506 0.74615 1.00000
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