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Ac7Pm4Pr

Alexandria ALEX

Alex-ID: agm003670158 · Space group: C2/m (#12)

Basic Information

Formula
Ac7Pm4Pr
Alex-ID
agm003670158
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
500.21
ų
Cell a
6.4497
Å
Cell b
10.1046
Å
Cell c
9.1624
Å
α angle
66.16
°
β angle
69.39
°
γ angle
71.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Pm4Pr
Ac
7.00 · 58.3%
Pm
4.00 · 33.3%
Pr
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3479
eV/atom
Formation energy
0.2309
eV/atom
Corrected total energy
-49.7748
eV
Raw total energy
-49.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
20.7399
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Pm2Pr Ac12Pm5Pr Pm

Computed at

2022-04-20 13:39:22.176098

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: agm003670158).

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 agm003670158
data_agm003670158
_cell_length_a     6.44974
_cell_length_b     10.10459
_cell_length_c     9.16238
_cell_angle_alpha  66.16094
_cell_angle_beta   69.39224
_cell_angle_gamma  71.38854
_cell_volume       500.20541
_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 0.79548 0.87784 0.53119 1.00000
  Ac2 Ac 0.20452 0.12216 0.46881 1.00000
  Ac3 Ac 0.08650 0.55499 0.27201 1.00000
  Ac4 Ac 0.91350 0.44501 0.72799 1.00000
  Ac5 Ac 0.23337 0.73622 0.79703 1.00000
  Ac6 Ac 0.50000 0.00000 0.00000 1.00000
  Ac7 Ac 0.76663 0.26378 0.20297 1.00000
  Pm1 Pm 0.55577 0.29960 0.58886 1.00000
  Pm2 Pm 0.44423 0.70040 0.41114 1.00000
  Pm3 Pm 0.66936 0.64420 0.01708 1.00000
  Pm4 Pm 0.33064 0.35580 0.98292 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
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