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Ac2PmPr4

Alexandria ALEX

Alex-ID: agm005874232 · Space group: P-1 (#2)

Basic Information

Formula
Ac2PmPr4
Alex-ID
agm005874232
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
537.02
ų
Cell a
7.5846
Å
Cell b
8.4244
Å
Cell c
9.2727
Å
α angle
110.95
°
β angle
89.89
°
γ angle
103.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmPr4
Ac
4.00 · 28.6%
Pm
2.00 · 14.3%
Pr
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-63.8082
eV
Raw total energy
-63.8082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
25.1160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1108_spg1

Decomposition

Pm2Pr Ac12Pm5Pr Pr

Computed at

2023-10-19 22:42:44

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: agm005874232).

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 agm005874232
data_agm005874232
_cell_length_a     7.58461
_cell_length_b     8.42438
_cell_length_c     9.27272
_cell_angle_alpha  110.95225
_cell_angle_beta   89.88556
_cell_angle_gamma  103.04307
_cell_volume       537.01502
_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 0.69797 0.69367 0.18068 1.00000
  Ac2 Ac 0.62510 0.41068 0.75002 1.00000
  Ac3 Ac 0.12513 0.41079 0.74995 1.00000
  Ac4 Ac 0.55177 0.12775 0.31935 1.00000
  Pm1 Pm 0.40744 0.55817 0.46467 1.00000
  Pm2 Pm 0.84258 0.26329 0.03528 1.00000
  Pr1 Pr 0.91630 0.55639 0.46390 1.00000
  Pr2 Pr 0.33357 0.26500 0.03603 1.00000
  Pr3 Pr 0.05423 0.12762 0.32290 1.00000
  Pr4 Pr 0.26375 0.97370 0.60383 1.00000
  Pr5 Pr 0.76828 0.97739 0.60897 1.00000
  Pr6 Pr 0.19548 0.69382 0.17707 1.00000
  Pr7 Pr 0.98638 0.84763 0.89626 1.00000
  Pr8 Pr 0.48203 0.84409 0.89108 1.00000
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