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Er(Pa4C3)2

Alexandria ALEX

Alex-ID: agm072889231 · Space group: P-1 (#2)

Basic Information

Formula
Er(Pa4C3)2
Alex-ID
agm072889231
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
272.87
ų
Cell a
6.0587
Å
Cell b
6.1054
Å
Cell c
7.7783
Å
α angle
83.77
°
β angle
75.18
°
γ angle
79.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Pa4C3)2
Er
1.00 · 6.7%
Pa
8.00 · 53.3%
C
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.3335
eV/atom
Corrected total energy
-140.8980
eV
Raw total energy
-140.8980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_203_spg2

Decomposition

Pa6C5 Pa Er2C

Computed at

2024-10-05 13:14:30.704241

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: agm072889231).

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 agm072889231
data_agm072889231
_cell_length_a     6.05866
_cell_length_b     6.10543
_cell_length_c     7.77835
_cell_angle_alpha  83.76872
_cell_angle_beta   75.18083
_cell_angle_gamma  79.44519
_cell_volume       272.87347
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.33101 0.66647 0.66948 1.00000
  Pa2 Pa 0.66899 0.33353 0.33052 1.00000
  Pa3 Pa 0.78265 0.55314 0.89137 1.00000
  Pa4 Pa 0.44283 0.88915 0.22650 1.00000
  Pa5 Pa 0.11929 0.22073 0.55538 1.00000
  Pa6 Pa 0.21735 0.44686 0.10863 1.00000
  Pa7 Pa 0.55717 0.11085 0.77350 1.00000
  Pa8 Pa 0.88071 0.77927 0.44462 1.00000
  C1 C 0.06267 0.10908 0.28285 1.00000
  C2 C 0.40141 0.77498 0.95037 1.00000
  C3 C 0.73374 0.44123 0.61552 1.00000
  C4 C 0.93733 0.89092 0.71715 1.00000
  C5 C 0.59859 0.22502 0.04963 1.00000
  C6 C 0.26626 0.55877 0.38448 1.00000
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