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Ac5Pm2PrEr

Alexandria ALEX

Alex-ID: agm005166756 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac5Pm2PrEr
Alex-ID
agm005166756
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
738.69
ų
Cell a
5.8221
Å
Cell b
11.8214
Å
Cell c
11.0737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pm2PrEr
Ac
10.00 · 55.6%
Pm
4.00 · 22.2%
Pr
2.00 · 11.1%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2462
eV/atom
Formation energy
0.1391
eV/atom
Corrected total energy
-76.2767
eV
Raw total energy
-76.2767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
27.3193
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Pr2Er7 Ac Ac12Pm5Pr Pr

Computed at

2023-01-19 13:54:33.137917

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: agm005166756).

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 agm005166756
data_agm005166756
_cell_length_a     5.82214
_cell_length_b     11.82136
_cell_length_c     11.07375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.25601
_cell_volume       738.68658
_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 0.37153 0.74305 0.00833 1.00000
  Ac2 Ac 0.71897 0.43794 0.82270 1.00000
  Ac3 Ac 0.50000 0.00001 0.75784 1.00000
  Ac4 Ac 0.28190 0.56380 0.69489 1.00000
  Ac5 Ac 0.00168 0.00335 0.50793 1.00000
  Ac6 Ac 0.62847 0.25695 0.50833 1.00000
  Ac7 Ac 0.28103 0.56206 0.32270 1.00000
  Ac8 Ac 0.50000 0.99999 0.25784 1.00000
  Ac9 Ac 0.71810 0.43620 0.19489 1.00000
  Ac10 Ac 0.99832 0.99665 0.00793 1.00000
  Pm1 Pm 0.88621 0.77243 0.75535 1.00000
  Pm2 Pm 0.11440 0.22881 0.76060 1.00000
  Pm3 Pm 0.11379 0.22757 0.25535 1.00000
  Pm4 Pm 0.88560 0.77119 0.26060 1.00000
  Pr1 Pr 0.59831 0.19663 0.00764 1.00000
  Pr2 Pr 0.40169 0.80337 0.50764 1.00000
  Er1 Er 0.79416 0.58832 0.50870 1.00000
  Er2 Er 0.20584 0.41168 0.00870 1.00000
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