Navigation

HEAS Data Platform · Materials Science Database

PmCr2C3

Alexandria ALEX

Alex-ID: agm005689975 · Space group: Cmcm (#63)

Basic Information

Formula
PmCr2C3
Alex-ID
agm005689975
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
149.59
ų
Cell a
4.9329
Å
Cell b
5.7032
Å
Cell c
6.0337
Å
α angle
118.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCr2C3
Pm
2.00 · 16.7%
Cr
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2450
eV/atom
Formation energy
0.0793
eV/atom
Corrected total energy
-102.3866
eV
Raw total energy
-102.3866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0446
eV
DOS at Fermi level
6.6665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_58_spg63

Decomposition

Cr3C2 Pm2Cr2C3 C

Computed at

2023-08-07 08:37:18.667408

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: agm005689975).

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 agm005689975
data_agm005689975
_cell_length_a     4.93290
_cell_length_b     5.70318
_cell_length_c     6.03369
_cell_angle_alpha  118.20397
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.59327
_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 0.25650 0.51300 1.00000
  Pm2 Pm 0.25000 0.74350 0.48700 1.00000
  Cr1 Cr 0.50000 0.22404 0.00000 1.00000
  Cr2 Cr 0.50000 0.77596 1.00000 1.00000
  Cr3 Cr 0.00000 0.77596 1.00000 1.00000
  Cr4 Cr 0.00000 0.22404 0.00000 1.00000
  C1 C 0.25000 0.50061 0.75463 1.00000
  C2 C 0.75000 0.49939 0.24537 1.00000
  C3 C 0.75000 0.74598 0.24537 1.00000
  C4 C 0.25000 0.25402 0.75463 1.00000
  C5 C 0.25000 0.07507 0.15015 1.00000
  C6 C 0.75000 0.92493 0.84985 1.00000
Get direct link