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CaEr2(TmS2)3

Alexandria ALEX

Alex-ID: agm027106962 · Space group: C2/m (#12)

Basic Information

Formula
CaEr2(TmS2)3
Alex-ID
agm027106962
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.64
ų
Cell a
8.6671
Å
Cell b
8.6671
Å
Cell c
7.7607
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr2(TmS2)3
Ca
1.00 · 8.3%
Er
2.00 · 16.7%
Tm
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-2.3010
eV/atom
Corrected total energy
-76.9185
eV
Raw total energy
-72.9377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.6070
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Er4TmS5 CaTm3S4 CaS

Computed at

2024-12-23 21:05:19

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: agm027106962).

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 agm027106962
data_agm027106962
_cell_length_a     8.66709
_cell_length_b     8.66709
_cell_length_c     7.76066
_cell_angle_alpha  76.91267
_cell_angle_beta   103.08733
_cell_angle_gamma  154.21634
_cell_volume       246.64002
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.16706 0.83294 0.82949 1.00000
  Er2 Er 0.83294 0.16706 0.17051 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.82993 0.17007 0.66104 1.00000
  Tm3 Tm 0.17007 0.82993 0.33896 1.00000
  S1 S 0.66769 0.33231 0.08488 1.00000
  S2 S 0.33494 0.66506 0.41855 1.00000
  S3 S 0.33231 0.66769 0.91512 1.00000
  S4 S 0.00190 0.99810 0.25623 1.00000
  S5 S 0.99810 0.00190 0.74377 1.00000
  S6 S 0.66506 0.33494 0.58145 1.00000
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