Eu(Ga4Ir)2

Alexandria ALEX

Alex-ID: agm005283723 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Eu(Ga4Ir)2

Alex-ID

agm005283723

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

788.45

Å³

Cell a

12.7431

Cell b

14.8576

Cell c

4.1644

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Eu(Ga4Ir)2

4.00 · 9.1%

32.00 · 72.7%

8.00 · 18.2%

Energy & Stability

Energy above hull

0.0041

eV/atom

Formation energy

-0.4611

eV/atom

Corrected total energy

-229.2118

Raw total energy

-229.2118

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0002

DOS at Fermi level

12.5627

Total magnetisation

27.4058

μB

Additional Information

Prototype ID

AB2C8_167_spg55

Decomposition

Eu2(Ga3Ir)3 Ga9Ir2 EuGa4

Computed at

2024-10-19 19:22:45

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: agm005283723).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005283723
data_agm005283723
_cell_length_a     12.74309
_cell_length_b     14.85756
_cell_length_c     4.16440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       788.45063
_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
  Eu1 Eu 0.15452 0.31990 0.50000 1.00000
  Eu2 Eu 0.84548 0.68010 0.50000 1.00000
  Eu3 Eu 0.65452 0.18010 0.50000 1.00000
  Eu4 Eu 0.34548 0.81990 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Ga4 Ga 0.00000 0.50000 0.50000 1.00000
  Ga5 Ga 0.65907 0.45761 0.50000 1.00000
  Ga6 Ga 0.34093 0.54239 0.50000 1.00000
  Ga7 Ga 0.15907 0.04239 0.50000 1.00000
  Ga8 Ga 0.84093 0.95761 0.50000 1.00000
  Ga9 Ga 0.39688 0.25142 0.50000 1.00000
  Ga10 Ga 0.60312 0.74858 0.50000 1.00000
  Ga11 Ga 0.89688 0.24858 0.50000 1.00000
  Ga12 Ga 0.10312 0.75142 0.50000 1.00000
  Ga13 Ga 0.55055 0.31311 0.00000 1.00000
  Ga14 Ga 0.44945 0.68689 0.00000 1.00000
  Ga15 Ga 0.05055 0.18689 0.00000 1.00000
  Ga16 Ga 0.94945 0.81311 0.00000 1.00000
  Ga17 Ga 0.33083 0.37492 0.00000 1.00000
  Ga18 Ga 0.66917 0.62508 0.00000 1.00000
  Ga19 Ga 0.83083 0.12508 0.00000 1.00000
  Ga20 Ga 0.16917 0.87492 0.00000 1.00000
  Ga21 Ga 0.17045 0.48549 0.00000 1.00000
  Ga22 Ga 0.82955 0.51451 0.00000 1.00000
  Ga23 Ga 0.67045 0.01451 0.00000 1.00000
  Ga24 Ga 0.32955 0.98549 0.00000 1.00000
  Ga25 Ga 0.75752 0.32105 0.00000 1.00000
  Ga26 Ga 0.24248 0.67895 0.00000 1.00000
  Ga27 Ga 0.25752 0.17895 0.00000 1.00000
  Ga28 Ga 0.74248 0.82105 0.00000 1.00000
  Ga29 Ga 0.97945 0.36699 0.00000 1.00000
  Ga30 Ga 0.02055 0.63301 0.00000 1.00000
  Ga31 Ga 0.47945 0.13301 0.00000 1.00000
  Ga32 Ga 0.52055 0.86699 0.00000 1.00000
  Ir1 Ir 0.84427 0.40538 0.50000 1.00000
  Ir2 Ir 0.15573 0.59462 0.50000 1.00000
  Ir3 Ir 0.34427 0.09462 0.50000 1.00000
  Ir4 Ir 0.65573 0.90538 0.50000 1.00000
  Ir5 Ir 0.46577 0.40189 0.50000 1.00000
  Ir6 Ir 0.53423 0.59811 0.50000 1.00000
  Ir7 Ir 0.96577 0.09811 0.50000 1.00000
  Ir8 Ir 0.03423 0.90189 0.50000 1.00000

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