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Er2Pa3C4

Alexandria ALEX

Alex-ID: agm005689639 · Space group: C2/m (#12)

Basic Information

Formula
Er2Pa3C4
Alex-ID
agm005689639
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.36
ų
Cell a
3.5750
Å
Cell b
6.2480
Å
Cell c
7.9460
Å
α angle
75.45
°
β angle
77.00
°
γ angle
73.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Pa3C4
Er
2.00 · 22.2%
Pa
3.00 · 33.3%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.3832
eV/atom
Corrected total energy
-77.9664
eV
Raw total energy
-77.9664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_4_spg12

Decomposition

PaC Er2C

Computed at

2023-06-26 20:00:48.625504

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: agm005689639).

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 agm005689639
data_agm005689639
_cell_length_a     3.57499
_cell_length_b     6.24800
_cell_length_c     7.94596
_cell_angle_alpha  75.45396
_cell_angle_beta   76.99966
_cell_angle_gamma  73.37593
_cell_volume       162.35715
_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 0.60792 0.17495 0.60920 1.00000
  Er2 Er 0.39208 0.82505 0.39080 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.19940 0.40054 0.20066 1.00000
  Pa3 Pa 0.80060 0.59946 0.79934 1.00000
  C1 C 0.79408 0.11929 0.29255 1.00000
  C2 C 0.20592 0.88071 0.70745 1.00000
  C3 C 0.39055 0.30560 0.91330 1.00000
  C4 C 0.60945 0.69440 0.08670 1.00000
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