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Pm2UGeN5

Alexandria ALEX

Alex-ID: agm005149706 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2UGeN5
Alex-ID
agm005149706
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
256.31
ų
Cell a
3.4454
Å
Cell b
7.3881
Å
Cell c
10.3547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2UGeN5
Pm
4.00 · 22.2%
U
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
-1.2169
eV/atom
Corrected total energy
-152.2430
eV
Raw total energy
-152.2430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0583
eV
DOS at Fermi level
5.6103
Total magnetisation
1.4211
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Pm2UN4 Ge Ge3N4

Computed at

2023-01-16 19:04:35.672776

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: agm005149706).

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 agm005149706
data_agm005149706
_cell_length_a     3.44541
_cell_length_b     7.38805
_cell_length_c     10.35474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.48402
_cell_volume       256.31282
_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 0.87195 0.74390 0.81862 1.00000
  Pm2 Pm 0.10669 0.21339 0.68010 1.00000
  Pm3 Pm 0.12805 0.25610 0.31862 1.00000
  Pm4 Pm 0.89331 0.78661 0.18010 1.00000
  U1 U 0.79331 0.58662 0.52185 1.00000
  U2 U 0.20669 0.41338 0.02185 1.00000
  Ge1 Ge 0.54316 0.08633 0.94304 1.00000
  Ge2 Ge 0.45684 0.91367 0.44304 1.00000
  N1 N 0.35336 0.70672 0.00465 1.00000
  N2 N 0.67963 0.35926 0.88285 1.00000
  N3 N 0.49324 0.98649 0.78040 1.00000
  N4 N 0.28723 0.57446 0.65768 1.00000
  N5 N 0.95656 0.91313 0.53478 1.00000
  N6 N 0.64664 0.29328 0.50465 1.00000
  N7 N 0.32037 0.64074 0.38285 1.00000
  N8 N 0.50676 0.01351 0.28040 1.00000
  N9 N 0.71277 0.42554 0.15768 1.00000
  N10 N 0.04344 0.08687 0.03478 1.00000
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