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PmPr2CuSe5

Alexandria ALEX

Alex-ID: agm005156016 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmPr2CuSe5
Alex-ID
agm005156016
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
454.92
ų
Cell a
4.1211
Å
Cell b
9.2474
Å
Cell c
12.2452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2CuSe5
Pm
2.00 · 11.1%
Pr
4.00 · 22.2%
Cu
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-1.5754
eV/atom
Corrected total energy
-100.2194
eV
Raw total energy
-100.2194
eV

Electronic Structure

Indirect band gap
0.2867
eV
Direct band gap
0.2867
eV
DOS at Fermi level
0.0654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

PmPrSe3 Pr8Se15 Pm2Se3 Cu

Computed at

2023-01-20 04:05:50.873950

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: agm005156016).

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 agm005156016
data_agm005156016
_cell_length_a     4.12110
_cell_length_b     9.24738
_cell_length_c     12.24520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.87503
_cell_volume       454.92402
_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
  Pm1 Pm 0.80631 0.61263 0.51038 1.00000
  Pm2 Pm 0.19369 0.38737 0.01038 1.00000
  Pr1 Pr 0.88021 0.76042 0.81097 1.00000
  Pr2 Pr 0.10798 0.21596 0.68523 1.00000
  Pr3 Pr 0.11979 0.23958 0.31097 1.00000
  Pr4 Pr 0.89202 0.78404 0.18523 1.00000
  Cu1 Cu 0.56295 0.12590 0.95401 1.00000
  Cu2 Cu 0.43705 0.87410 0.45401 1.00000
  Se1 Se 0.35845 0.71691 0.00141 1.00000
  Se2 Se 0.68335 0.36670 0.84330 1.00000
  Se3 Se 0.49934 0.99868 0.77951 1.00000
  Se4 Se 0.28942 0.57885 0.67927 1.00000
  Se5 Se 0.95879 0.91758 0.55988 1.00000
  Se6 Se 0.64155 0.28309 0.50141 1.00000
  Se7 Se 0.31665 0.63330 0.34330 1.00000
  Se8 Se 0.50066 0.00132 0.27951 1.00000
  Se9 Se 0.71058 0.42115 0.17927 1.00000
  Se10 Se 0.04121 0.08242 0.05988 1.00000
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