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PaBe2Fe2C

Alexandria ALEX

Alex-ID: agm078169604 · Space group: P4/mmm (#123)

Basic Information

Formula
PaBe2Fe2C
Alex-ID
agm078169604
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
70.58
ų
Cell a
3.7472
Å
Cell b
3.7472
Å
Cell c
5.0266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBe2Fe2C
Pa
1.00 · 16.7%
Be
2.00 · 33.3%
Fe
2.00 · 33.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.2127
eV/atom
Corrected total energy
-44.3764
eV
Raw total energy
-44.3764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1765
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_29_spg123

Decomposition

PaFe3C Be2Fe PaC

Computed at

2025-04-16 12:41:43

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: agm078169604).

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 agm078169604
data_agm078169604
_cell_length_a     3.74716
_cell_length_b     3.74716
_cell_length_c     5.02662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       70.58000
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.26296 1.00000
  Be2 Be 0.00000 0.00000 0.73704 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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