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Ca4PmPd2

Alexandria ALEX

Alex-ID: agm024063724 · Space group: C2/m (#12)

Basic Information

Formula
Ca4PmPd2
Alex-ID
agm024063724
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.41
ų
Cell a
6.6907
Å
Cell b
6.6907
Å
Cell c
9.0667
Å
α angle
66.45
°
β angle
113.55
°
γ angle
145.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PmPd2
Ca
4.00 · 57.1%
Pm
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.4803
eV/atom
Corrected total energy
-26.5063
eV
Raw total energy
-26.5063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4625_spg5

Decomposition

Pm7Pd3 Pm3Pd Ca5Pd2

Computed at

2024-12-02 23:21:01

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: agm024063724).

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 agm024063724
data_agm024063724
_cell_length_a     6.69073
_cell_length_b     6.69073
_cell_length_c     9.06669
_cell_angle_alpha  66.44625
_cell_angle_beta   113.55375
_cell_angle_gamma  145.18898
_cell_volume       210.40746
_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 0.12241 0.87759 0.93282 1.00000
  Ca2 Ca 0.87759 0.12241 0.06718 1.00000
  Ca3 Ca 0.66665 0.33335 0.31446 1.00000
  Ca4 Ca 0.33335 0.66665 0.68554 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.66757 0.33243 0.71504 1.00000
  Pd2 Pd 0.33243 0.66757 0.28496 1.00000
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