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CaSm8Tm3

Alexandria ALEX

Alex-ID: agm006009028 · Space group: Cm (#8)

Basic Information

Formula
CaSm8Tm3
Alex-ID
agm006009028
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
400.95
ų
Cell a
3.6361
Å
Cell b
13.1355
Å
Cell c
10.3494
Å
α angle
57.63
°
β angle
79.86
°
γ angle
73.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm8Tm3
Ca
1.00 · 8.3%
Sm
8.00 · 66.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
0.0319
eV/atom
Corrected total energy
-52.8219
eV
Raw total energy
-52.8219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1260
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C8_291_spg8

Decomposition

SmTm2 Ca Sm

Computed at

2023-09-11 18:51:36

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: agm006009028).

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 agm006009028
data_agm006009028
_cell_length_a     3.63614
_cell_length_b     13.13545
_cell_length_c     10.34943
_cell_angle_alpha  57.62899
_cell_angle_beta   79.85657
_cell_angle_gamma  73.93412
_cell_volume       400.95226
_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 0.87320 0.87388 0.50049 1.00000
  Sm1 Sm 0.43242 0.64124 0.84665 1.00000
  Sm2 Sm 0.68057 0.89873 0.83647 1.00000
  Sm3 Sm 0.92845 0.15288 0.83169 1.00000
  Sm4 Sm 0.37529 0.37438 0.49588 1.00000
  Sm5 Sm 0.63161 0.61324 0.50285 1.00000
  Sm6 Sm 0.07219 0.84362 0.16307 1.00000
  Sm7 Sm 0.57082 0.34300 0.16742 1.00000
  Sm8 Sm 0.31728 0.10239 0.15478 1.00000
  Tm1 Tm 0.17936 0.40188 0.83125 1.00000
  Tm2 Tm 0.11772 0.13039 0.49854 1.00000
  Tm3 Tm 0.81936 0.59404 0.16750 1.00000
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