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Er4C2OF

Alexandria ALEX

Alex-ID: agm037010487 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Er4C2OF
Alex-ID
agm037010487
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
121.73
ų
Cell a
6.0316
Å
Cell b
3.5132
Å
Cell c
6.0975
Å
α angle
90.00
°
β angle
109.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4C2OF
Er
4.00 · 50.0%
C
2.00 · 25.0%
O
1.00 · 12.5%
F
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.8298
eV/atom
Corrected total energy
-57.7167
eV
Raw total energy
-57.0144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Er4C2O Er2CO Er2CF2

Computed at

2024-12-30 23:31:19

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: agm037010487).

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 agm037010487
data_agm037010487
_cell_length_a     6.03157
_cell_length_b     3.51318
_cell_length_c     6.09755
_cell_angle_alpha  90.00000
_cell_angle_beta   109.58319
_cell_angle_gamma  90.00000
_cell_volume       121.73306
_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 0.76571 0.50000 0.24764 1.00000
  Er2 Er 0.23429 0.50000 0.75236 1.00000
  Er3 Er 0.22867 0.00000 0.23484 1.00000
  Er4 Er 0.77133 0.00000 0.76516 1.00000
  C1 C 0.00000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
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