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Sr3Pm(UP3)2

Alexandria ALEX

Alex-ID: agm040234895 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Pm(UP3)2
Alex-ID
agm040234895
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.15
ų
Cell a
9.3889
Å
Cell b
9.3889
Å
Cell c
8.4512
Å
α angle
75.83
°
β angle
104.17
°
γ angle
154.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pm(UP3)2
Sr
3.00 · 25.0%
Pm
1.00 · 8.3%
U
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.1208
eV/atom
Corrected total energy
-78.3044
eV
Raw total energy
-78.3044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.1631
Total magnetisation
2.9811
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Pm5UP6 Sr2UP3 UP

Computed at

2025-03-12 23:09:54

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: agm040234895).

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 agm040234895
data_agm040234895
_cell_length_a     9.38891
_cell_length_b     9.38891
_cell_length_c     8.45122
_cell_angle_alpha  75.82539
_cell_angle_beta   104.17461
_cell_angle_gamma  154.43840
_cell_volume       311.14998
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.83572 0.16428 0.16737 1.00000
  Sr3 Sr 0.16428 0.83572 0.83263 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  U1 U 0.83382 0.16618 0.66830 1.00000
  U2 U 0.16618 0.83382 0.33170 1.00000
  P1 P 0.33581 0.66419 0.88874 1.00000
  P2 P 0.67676 0.32324 0.55903 1.00000
  P3 P 0.66419 0.33581 0.11126 1.00000
  P4 P 0.01268 0.98732 0.24628 1.00000
  P5 P 0.98732 0.01268 0.75372 1.00000
  P6 P 0.32324 0.67676 0.44097 1.00000
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