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Ca2Sm(HfAs2)3

Alexandria ALEX

Alex-ID: agm044779158 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Sm(HfAs2)3
Alex-ID
agm044779158
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.91
ų
Cell a
8.9417
Å
Cell b
8.9417
Å
Cell c
8.1546
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm(HfAs2)3
Ca
2.00 · 16.7%
Sm
1.00 · 8.3%
Hf
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-1.1671
eV/atom
Corrected total energy
-80.4906
eV
Raw total energy
-80.4906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ca3Sm(HfAs2)4 CaSm(HfAs2)2

Computed at

2024-11-09 13:17:13.835872

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: agm044779158).

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 agm044779158
data_agm044779158
_cell_length_a     8.94174
_cell_length_b     8.94174
_cell_length_c     8.15460
_cell_angle_alpha  77.08041
_cell_angle_beta   77.08041
_cell_angle_gamma  25.56896
_cell_volume       273.90545
_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 0.16400 0.16400 0.16430 1.00000
  Ca2 Ca 0.83600 0.83600 0.83570 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.82908 0.82908 0.33737 1.00000
  Hf3 Hf 0.17092 0.17092 0.66263 1.00000
  As1 As 0.33134 0.33134 0.10827 1.00000
  As2 As 0.33468 0.33468 0.57028 1.00000
  As3 As 0.66866 0.66866 0.89173 1.00000
  As4 As 0.00720 0.00720 0.72821 1.00000
  As5 As 0.99280 0.99280 0.27179 1.00000
  As6 As 0.66532 0.66532 0.42972 1.00000
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