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HEAS Data Platform · Materials Science Database

Er5Co19As12

Alexandria ALEX

Alex-ID: agm008609455 · Space group: C2/m (#12)

Basic Information

Formula
Er5Co19As12
Alex-ID
agm008609455
Elements
3
Sites
36
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
503.56
ų
Cell a
14.8374
Å
Cell b
14.8374
Å
Cell c
9.3552
Å
α angle
76.10
°
β angle
76.10
°
γ angle
14.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Co19As12
Er
5.00 · 13.9%
Co
19.00 · 52.8%
As
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.5707
eV/atom
Corrected total energy
-234.5066
eV
Raw total energy
-234.5066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
24.0121
Total magnetisation
3.9896
μB

Additional Information

Prototype ID

A5B12C19_2_spg12

Decomposition

ErCo5As3 Co ErAs

Computed at

2024-09-13 12:34:32.346980

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: agm008609455).

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 agm008609455
data_agm008609455
_cell_length_a     14.83737
_cell_length_b     14.83737
_cell_length_c     9.35524
_cell_angle_alpha  76.09620
_cell_angle_beta   76.09620
_cell_angle_gamma  14.59640
_cell_volume       503.55960
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.92252 0.92252 0.68129 1.00000
  Er3 Er 0.07748 0.07748 0.31871 1.00000
  Er4 Er 0.67325 0.67325 0.73308 1.00000
  Er5 Er 0.32675 0.32675 0.26692 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.27984 0.27984 0.00490 1.00000
  Co3 Co 0.72016 0.72016 0.99510 1.00000
  Co4 Co 0.34818 0.34818 0.58725 1.00000
  Co5 Co 0.65182 0.65182 0.41275 1.00000
  Co6 Co 0.25811 0.25811 0.59277 1.00000
  Co7 Co 0.74189 0.74189 0.40723 1.00000
  Co8 Co 0.15781 0.15781 0.01136 1.00000
  Co9 Co 0.84219 0.84219 0.98864 1.00000
  Co10 Co 0.02639 0.02639 0.66206 1.00000
  Co11 Co 0.97361 0.97361 0.33794 1.00000
  Co12 Co 0.41171 0.41171 0.94923 1.00000
  Co13 Co 0.58828 0.58828 0.05077 1.00000
  Co14 Co 0.56462 0.56462 0.79784 1.00000
  Co15 Co 0.43538 0.43538 0.20216 1.00000
  Co16 Co 0.11514 0.11514 0.61894 1.00000
  Co17 Co 0.88486 0.88486 0.38106 1.00000
  Co18 Co 0.79577 0.79577 0.77378 1.00000
  Co19 Co 0.20423 0.20423 0.22622 1.00000
  As1 As 0.23227 0.23227 0.84325 1.00000
  As2 As 0.76773 0.76773 0.15675 1.00000
  As3 As 0.34971 0.34971 0.83268 1.00000
  As4 As 0.65029 0.65029 0.16732 1.00000
  As5 As 0.09962 0.09962 0.88416 1.00000
  As6 As 0.90038 0.90038 0.11584 1.00000
  As7 As 0.80694 0.80694 0.51533 1.00000
  As8 As 0.19306 0.19306 0.48467 1.00000
  As9 As 0.48364 0.48364 0.77464 1.00000
  As10 As 0.51636 0.51636 0.22536 1.00000
  As11 As 0.57550 0.57550 0.54831 1.00000
  As12 As 0.42450 0.42450 0.45169 1.00000
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