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Er3(PaCo2)2

Alexandria ALEX

Alex-ID: agm005648449 · Space group: C2/m (#12)

Basic Information

Formula
Er3(PaCo2)2
Alex-ID
agm005648449
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.00
ų
Cell a
3.6686
Å
Cell b
5.8718
Å
Cell c
8.9991
Å
α angle
100.07
°
β angle
90.00
°
γ angle
108.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(PaCo2)2
Er
3.00 · 33.3%
Pa
2.00 · 22.2%
Co
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.3180
eV/atom
Corrected total energy
-64.0428
eV
Raw total energy
-64.0428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_316_spg12

Decomposition

ErPaCo2 Er2PaCo2

Computed at

2023-06-26 22:11:59.049089

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: agm005648449).

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 agm005648449
data_agm005648449
_cell_length_a     3.66858
_cell_length_b     5.87176
_cell_length_c     8.99911
_cell_angle_alpha  100.06719
_cell_angle_beta   90.00000
_cell_angle_gamma  108.20347
_cell_volume       181.00397
_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
  Er1 Er 0.37787 0.75574 0.61660 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.62213 0.24426 0.38340 1.00000
  Pa1 Pa 0.31969 0.63938 0.22243 1.00000
  Pa2 Pa 0.68031 0.36062 0.77757 1.00000
  Co1 Co 0.70207 0.40415 0.07380 1.00000
  Co2 Co 0.07863 0.15725 0.61547 1.00000
  Co3 Co 0.92137 0.84275 0.38453 1.00000
  Co4 Co 0.29793 0.59585 0.92620 1.00000
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