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HoPa2CoN5

Alexandria ALEX

Alex-ID: agm005164032 · Space group: Cmc2_1 (#36)

Basic Information

Formula
HoPa2CoN5
Alex-ID
agm005164032
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
227.14
ų
Cell a
3.3511
Å
Cell b
6.8865
Å
Cell c
10.1474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPa2CoN5
Ho
2.00 · 11.1%
Pa
4.00 · 22.2%
Co
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2759
eV/atom
Formation energy
-1.3330
eV/atom
Corrected total energy
-164.9179
eV
Raw total energy
-164.9179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.5486
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Pa7CoN12 HoN Co CoN

Computed at

2023-01-16 16:54:03.378805

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: agm005164032).

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 agm005164032
data_agm005164032
_cell_length_a     3.35109
_cell_length_b     6.88648
_cell_length_c     10.14736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.08193
_cell_volume       227.13554
_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
  Ho1 Ho 0.80315 0.60630 0.50176 1.00000
  Ho2 Ho 0.19685 0.39370 0.00176 1.00000
  Pa1 Pa 0.86199 0.72398 0.80148 1.00000
  Pa2 Pa 0.10564 0.21128 0.68435 1.00000
  Pa3 Pa 0.13801 0.27602 0.30148 1.00000
  Pa4 Pa 0.89436 0.78872 0.18435 1.00000
  Co1 Co 0.51704 0.03408 0.95856 1.00000
  Co2 Co 0.48296 0.96592 0.45856 1.00000
  N1 N 0.37075 0.74151 0.99737 1.00000
  N2 N 0.66295 0.32591 0.85302 1.00000
  N3 N 0.48104 0.96209 0.77844 1.00000
  N4 N 0.28140 0.56280 0.67858 1.00000
  N5 N 0.96096 0.92191 0.57042 1.00000
  N6 N 0.62925 0.25849 0.49737 1.00000
  N7 N 0.33705 0.67409 0.35302 1.00000
  N8 N 0.51896 0.03791 0.27844 1.00000
  N9 N 0.71860 0.43720 0.17858 1.00000
  N10 N 0.03904 0.07809 0.07042 1.00000
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