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Pm3UC3

Alexandria ALEX

Alex-ID: agm005959639 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm3UC3
Alex-ID
agm005959639
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
278.59
ų
Cell a
3.6344
Å
Cell b
7.3913
Å
Cell c
10.3741
Å
α angle
88.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3UC3
Pm
6.00 · 42.9%
U
2.00 · 14.3%
C
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.1399
eV/atom
Corrected total energy
-108.3823
eV
Raw total energy
-108.3823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
11.0833
Total magnetisation
0.0164
μB

Additional Information

Prototype ID

AB3C3_605_spg11

Decomposition

Pm2C3 U2C Pm2C

Computed at

2023-08-04 19:01:42.065076

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: agm005959639).

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 agm005959639
data_agm005959639
_cell_length_a     3.63443
_cell_length_b     7.39125
_cell_length_c     10.37406
_cell_angle_alpha  88.53876
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.58734
_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
  Pm1 Pm 0.25000 0.37715 0.38216 1.00000
  Pm2 Pm 0.75000 0.62285 0.61784 1.00000
  Pm3 Pm 0.25000 0.88649 0.87455 1.00000
  Pm4 Pm 0.75000 0.11351 0.12545 1.00000
  Pm5 Pm 0.25000 0.35164 0.86073 1.00000
  Pm6 Pm 0.75000 0.64836 0.13927 1.00000
  U1 U 0.25000 0.88067 0.37872 1.00000
  U2 U 0.75000 0.11933 0.62128 1.00000
  C1 C 0.25000 0.33480 0.62231 1.00000
  C2 C 0.75000 0.66520 0.37769 1.00000
  C3 C 0.25000 0.90903 0.60845 1.00000
  C4 C 0.75000 0.09097 0.39155 1.00000
  C5 C 0.25000 0.88095 0.14717 1.00000
  C6 C 0.75000 0.11905 0.85283 1.00000
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