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Ac2PmNdSm

Alexandria ALEX

Alex-ID: agm004997553 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Ac2PmNdSm
Alex-ID
agm004997553
Elements
4
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
399.15
ų
Cell a
6.9106
Å
Cell b
8.9342
Å
Cell c
6.4649
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmNdSm
Ac
4.00 · 40.0%
Pm
2.00 · 20.0%
Nd
2.00 · 20.0%
Sm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
0.2548
eV/atom
Corrected total energy
-42.3791
eV
Raw total energy
-42.3791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.3942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1856_spg13

Decomposition

PmSm2 PmNd3Sm4 Pm2Nd Ac

Computed at

2022-07-04 16:27:53.029481

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: agm004997553).

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 agm004997553
data_agm004997553
_cell_length_a     6.91058
_cell_length_b     8.93418
_cell_length_c     6.46491
_cell_angle_alpha  89.96966
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.14589
_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 0.70307 0.70344 0.74975 1.00000
  Ac2 Ac 0.70307 0.29656 0.75025 1.00000
  Ac3 Ac 0.29693 0.70344 0.24975 1.00000
  Ac4 Ac 0.29693 0.29656 0.25025 1.00000
  Pm1 Pm 0.16965 0.50000 0.75000 1.00000
  Pm2 Pm 0.83035 0.50000 0.25000 1.00000
  Nd1 Nd 0.58486 0.00000 0.25000 1.00000
  Nd2 Nd 0.41514 0.00000 0.75000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
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