Navigation

HEAS Data Platform · Materials Science Database

PmDyCrN4

Alexandria ALEX

Alex-ID: agm019712866 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PmDyCrN4
Alex-ID
agm019712866
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
196.61
ų
Cell a
5.4352
Å
Cell b
5.5523
Å
Cell c
6.8272
Å
α angle
72.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDyCrN4
Pm
2.00 · 14.3%
Dy
2.00 · 14.3%
Cr
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-1.2802
eV/atom
Corrected total energy
-119.4982
eV
Raw total energy
-119.4982
eV

Electronic Structure

Indirect band gap
1.2562
eV
Direct band gap
1.4354
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_512_spg11

Decomposition

PmDyCrN4

Computed at

2024-09-05 01:54:02.990662

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: agm019712866).

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 agm019712866
data_agm019712866
_cell_length_a     5.43515
_cell_length_b     5.55229
_cell_length_c     6.82716
_cell_angle_alpha  72.60957
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.60973
_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 0.75000 0.79549 0.53198 1.00000
  Pm2 Pm 0.25000 0.20451 0.46802 1.00000
  Dy1 Dy 0.75000 0.73640 0.05412 1.00000
  Dy2 Dy 0.25000 0.26360 0.94588 1.00000
  Cr1 Cr 0.75000 0.23841 0.71026 1.00000
  Cr2 Cr 0.25000 0.76159 0.28974 1.00000
  N1 N 0.49679 0.96989 0.22820 1.00000
  N2 N 0.99679 0.03011 0.77180 1.00000
  N3 N 0.50321 0.03011 0.77180 1.00000
  N4 N 0.00321 0.96989 0.22820 1.00000
  N5 N 0.75000 0.44965 0.85430 1.00000
  N6 N 0.25000 0.55035 0.14570 1.00000
  N7 N 0.75000 0.39305 0.44951 1.00000
  N8 N 0.25000 0.60695 0.55049 1.00000
Get direct link