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Ca3MgPd3

Alexandria ALEX

Alex-ID: agm003545582 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca3MgPd3
Alex-ID
agm003545582
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
328.30
ų
Cell a
6.9391
Å
Cell b
6.9391
Å
Cell c
6.8468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
84.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3MgPd3
Ca
6.00 · 42.9%
Mg
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.5809
eV/atom
Corrected total energy
-54.4917
eV
Raw total energy
-54.4917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
7.3901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_373_spg65

Decomposition

Ca3MgPd3

Computed at

2022-04-03 03:07:26.300592

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: agm003545582).

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 agm003545582
data_agm003545582
_cell_length_a     6.93914
_cell_length_b     6.93914
_cell_length_c     6.84675
_cell_angle_alpha  90.00081
_cell_angle_beta   90.00081
_cell_angle_gamma  84.75501
_cell_volume       328.30201
_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 0.75742 0.75742 0.50004 1.00000
  Ca2 Ca 0.24713 0.75287 0.50000 1.00000
  Ca3 Ca 0.75287 0.24713 0.50000 1.00000
  Ca4 Ca 0.28157 0.71843 0.00000 1.00000
  Ca5 Ca 0.71843 0.28157 0.00000 1.00000
  Ca6 Ca 0.24258 0.24258 0.49996 1.00000
  Mg1 Mg 0.78258 0.78258 0.99989 1.00000
  Mg2 Mg 0.21742 0.21742 0.00011 1.00000
  Pd1 Pd 0.99994 0.99994 0.22947 1.00000
  Pd2 Pd 0.00006 0.49993 0.77838 1.00000
  Pd3 Pd 0.49993 0.00006 0.77838 1.00000
  Pd4 Pd 0.99994 0.50007 0.22162 1.00000
  Pd5 Pd 0.50007 0.99994 0.22162 1.00000
  Pd6 Pd 0.00006 0.00006 0.77053 1.00000
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