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CaSmTm

Alexandria ALEX

Alex-ID: agm005659925 · Space group: Immm (#71)

Basic Information

Formula
CaSmTm
Alex-ID
agm005659925
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
221.38
ų
Cell a
11.8046
Å
Cell b
11.8046
Å
Cell c
3.5275
Å
α angle
81.40
°
β angle
81.40
°
γ angle
147.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSmTm
Ca
2.00 · 33.3%
Sm
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3914
eV/atom
Formation energy
0.3892
eV/atom
Corrected total energy
-20.0588
eV
Raw total energy
-20.0588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
9.2010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6810_spg2

Decomposition

SmTm2 Ca Sm

Computed at

2023-06-20 13:16:58.367793

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: agm005659925).

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 agm005659925
data_agm005659925
_cell_length_a     11.80461
_cell_length_b     11.80461
_cell_length_c     3.52745
_cell_angle_alpha  81.40346
_cell_angle_beta   81.40346
_cell_angle_gamma  147.71447
_cell_volume       221.38199
_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 0.29044 0.70956 0.50000 1.00000
  Ca2 Ca 0.70956 0.29044 0.50000 1.00000
  Sm1 Sm 0.10558 0.89442 0.50000 1.00000
  Sm2 Sm 0.89442 0.10558 0.50000 1.00000
  Tm1 Tm 0.43437 0.56563 0.50000 1.00000
  Tm2 Tm 0.56563 0.43437 0.50000 1.00000
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