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PmNdCoCl

Alexandria ALEX

Alex-ID: agm005201804 · Space group: R3m (#160)

Basic Information

Formula
PmNdCoCl
Alex-ID
agm005201804
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
101.75
ų
Cell a
3.9208
Å
Cell b
3.9209
Å
Cell c
7.9710
Å
α angle
90.00
°
β angle
104.23
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdCoCl
Pm
1.00 · 25.0%
Nd
1.00 · 25.0%
Co
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.9532
eV/atom
Corrected total energy
-21.7135
eV
Raw total energy
-21.7135
eV

Electronic Structure

Indirect band gap
0.0949
eV
Direct band gap
0.5117
eV
DOS at Fermi level
1.2156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

Nd10Co2Cl15 Pm3CoCl3 Pm2Co2Cl Nd

Computed at

2022-07-10 10:39:55.031750

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: agm005201804).

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 agm005201804
data_agm005201804
_cell_length_a     3.92082
_cell_length_b     3.92085
_cell_length_c     7.97104
_cell_angle_alpha  90.00335
_cell_angle_beta   104.23080
_cell_angle_gamma  120.00064
_cell_volume       101.75442
_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 0.10360 0.94975 0.06875 1.00000
  Nd1 Nd 0.50518 0.15048 0.67089 1.00000
  Co1 Co 0.30508 0.55046 0.87081 1.00000
  Cl1 Cl 0.96404 0.38011 0.35921 1.00000
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