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AcPm2PrEr

Alexandria ALEX

Alex-ID: agm005000413 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcPm2PrEr
Alex-ID
agm005000413
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
378.34
ų
Cell a
7.4056
Å
Cell b
8.3293
Å
Cell c
7.4138
Å
α angle
124.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm2PrEr
Ac
2.00 · 20.0%
Pm
4.00 · 40.0%
Pr
2.00 · 20.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3862
eV/atom
Formation energy
0.3433
eV/atom
Corrected total energy
-42.4802
eV
Raw total energy
-42.4802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0361
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD2_1732_spg63

Decomposition

Pm2Pr Pm2PrEr6 Ac12Pm5Pr Pr

Computed at

2022-07-05 01:37:07.819528

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: agm005000413).

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 agm005000413
data_agm005000413
_cell_length_a     7.40561
_cell_length_b     8.32934
_cell_length_c     7.41385
_cell_angle_alpha  124.17634
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.34177
_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 0.25000 0.75687 0.51374 1.00000
  Ac2 Ac 0.75000 0.24313 0.48626 1.00000
  Pm1 Pm 0.50000 0.30434 1.00000 1.00000
  Pm2 Pm 0.00000 0.69566 0.00000 1.00000
  Pm3 Pm 0.50000 0.69566 0.00000 1.00000
  Pm4 Pm 0.00000 0.30434 1.00000 1.00000
  Pr1 Pr 0.25000 0.06132 0.12263 1.00000
  Pr2 Pr 0.75000 0.93868 0.87737 1.00000
  Er1 Er 0.75000 0.69044 0.38089 1.00000
  Er2 Er 0.25000 0.30956 0.61911 1.00000
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