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Er2CrP3Ir7

Alexandria ALEX

Alex-ID: agm020161527 · Space group: I-4m2 (#119)

Basic Information

Formula
Er2CrP3Ir7
Alex-ID
agm020161527
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
206.75
ų
Cell a
13.5364
Å
Cell b
13.5364
Å
Cell c
13.5364
Å
α angle
163.22
°
β angle
163.22
°
γ angle
23.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CrP3Ir7
Er
2.00 · 15.4%
Cr
1.00 · 7.7%
P
3.00 · 23.1%
Ir
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7938
eV/atom
Corrected total energy
-107.3250
eV
Raw total energy
-107.3250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.4329
Total magnetisation
1.0067
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Er2CrP3Ir7

Computed at

2025-01-24 19:04:29

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: agm020161527).

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 agm020161527
data_agm020161527
_cell_length_a     13.53643
_cell_length_b     13.53643
_cell_length_c     13.53643
_cell_angle_alpha  163.21708
_cell_angle_beta   163.21708
_cell_angle_gamma  23.82106
_cell_volume       206.74845
_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 0.33746 0.33746 0.00000 1.00000
  Er2 Er 0.66254 0.66254 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  P1 P 0.12300 0.12300 0.00000 1.00000
  P2 P 0.87700 0.87700 0.00000 1.00000
  P3 P 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.07006 0.57006 0.50000 1.00000
  Ir2 Ir 0.57068 0.07068 0.50000 1.00000
  Ir3 Ir 0.92932 0.42932 0.50000 1.00000
  Ir4 Ir 0.42994 0.92994 0.50000 1.00000
  Ir5 Ir 0.20877 0.20877 0.00000 1.00000
  Ir6 Ir 0.79123 0.79123 0.00000 1.00000
  Ir7 Ir 0.00000 0.00000 0.00000 1.00000
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