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Ac(Pm2C)4

Alexandria ALEX

Alex-ID: agm097958864 · Space group: Cm (#8)

Basic Information

Formula
Ac(Pm2C)4
Alex-ID
agm097958864
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
345.93
ų
Cell a
3.7585
Å
Cell b
9.7948
Å
Cell c
10.3312
Å
α angle
68.34
°
β angle
90.09
°
γ angle
101.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Pm2C)4
Ac
1.00 · 7.7%
Pm
8.00 · 61.5%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.0446
eV/atom
Corrected total energy
-79.5884
eV
Raw total energy
-79.5884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_807_spg44

Decomposition

Pm2C Ac

Computed at

2025-06-07 11:57:37

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: agm097958864).

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 agm097958864
data_agm097958864
_cell_length_a     3.75851
_cell_length_b     9.79485
_cell_length_c     10.33123
_cell_angle_alpha  68.34066
_cell_angle_beta   90.09390
_cell_angle_gamma  101.04790
_cell_volume       345.93299
_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
  Ac1 Ac 0.26907 0.91912 0.99968 1.00000
  Pm1 Pm 0.38288 0.15317 0.37405 1.00000
  Pm2 Pm 0.58836 0.55622 0.01554 1.00000
  Pm3 Pm 0.10594 0.59642 0.69602 1.00000
  Pm4 Pm 0.44463 0.27328 0.69796 1.00000
  Pm5 Pm 0.72193 0.83265 0.39159 1.00000
  Pm6 Pm 0.05852 0.50539 0.38872 1.00000
  Pm7 Pm 0.93514 0.25114 0.99637 1.00000
  Pm8 Pm 0.77771 0.94115 0.68112 1.00000
  C1 C 0.85834 0.09858 0.84616 1.00000
  C2 C 0.51875 0.41972 0.86760 1.00000
  C3 C 0.58497 0.55750 0.51669 1.00000
  C4 C 0.25376 0.89566 0.52850 1.00000
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