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CaSmPd

Alexandria ALEX

Alex-ID: agm005674892 · Space group: Pnma (#62)

Basic Information

Formula
CaSmPd
Alex-ID
agm005674892
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
337.45
ų
Cell a
3.9104
Å
Cell b
7.9565
Å
Cell c
10.8457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSmPd
Ca
4.00 · 33.3%
Sm
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.5302
eV/atom
Corrected total energy
-54.0356
eV
Raw total energy
-54.0356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_21_spg62

Decomposition

Sm3Pd Ca5Pd2 SmPd

Computed at

2023-06-17 02:15:11.213075

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: agm005674892).

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 agm005674892
data_agm005674892
_cell_length_a     3.91044
_cell_length_b     7.95655
_cell_length_c     10.84567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.44817
_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 0.25000 0.17694 0.95782 1.00000
  Ca2 Ca 0.75000 0.32306 0.45782 1.00000
  Ca3 Ca 0.75000 0.82306 0.04218 1.00000
  Ca4 Ca 0.25000 0.67694 0.54218 1.00000
  Sm1 Sm 0.25000 0.48757 0.19261 1.00000
  Sm2 Sm 0.75000 0.51243 0.80739 1.00000
  Sm3 Sm 0.25000 0.98757 0.30739 1.00000
  Sm4 Sm 0.75000 0.01243 0.69261 1.00000
  Pd1 Pd 0.75000 0.70177 0.32300 1.00000
  Pd2 Pd 0.75000 0.20177 0.17700 1.00000
  Pd3 Pd 0.25000 0.79823 0.82300 1.00000
  Pd4 Pd 0.25000 0.29823 0.67700 1.00000
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