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Ce3GeIr

Alexandria ALEX

Alex-ID: agm003707136 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ce3GeIr
Alex-ID
agm003707136
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
509.50
ų
Cell a
5.8277
Å
Cell b
9.4219
Å
Cell c
9.8690
Å
α angle
109.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3GeIr
Ce
12.00 · 60.0%
Ge
4.00 · 20.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.5231
eV/atom
Corrected total energy
-135.5816
eV
Raw total energy
-135.5816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
54.5654
Total magnetisation
8.8014
μB

Additional Information

Prototype ID

ABC3_5242_spg14

Decomposition

Ce5Ge2Ir CeIr

Computed at

2022-04-30 06:54:37.646276

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: agm003707136).

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 agm003707136
data_agm003707136
_cell_length_a     5.82769
_cell_length_b     9.42195
_cell_length_c     9.86905
_cell_angle_alpha  109.91221
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       509.49525
_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
  Ce1 Ce 0.00055 0.80410 0.66212 1.00000
  Ce2 Ce 0.99945 0.19590 0.33788 1.00000
  Ce3 Ce 0.50055 0.69590 0.83788 1.00000
  Ce4 Ce 0.49945 0.30410 0.16212 1.00000
  Ce5 Ce 0.56401 0.66989 0.43666 1.00000
  Ce6 Ce 0.43599 0.33011 0.56334 1.00000
  Ce7 Ce 0.06401 0.83011 0.06334 1.00000
  Ce8 Ce 0.93599 0.16989 0.93666 1.00000
  Ce9 Ce 0.10573 0.56834 0.18384 1.00000
  Ce10 Ce 0.89427 0.43166 0.81616 1.00000
  Ce11 Ce 0.60573 0.93166 0.31616 1.00000
  Ce12 Ce 0.39427 0.06834 0.68384 1.00000
  Ge1 Ge 0.88181 0.10733 0.60450 1.00000
  Ge2 Ge 0.11819 0.89267 0.39550 1.00000
  Ge3 Ge 0.38181 0.39267 0.89550 1.00000
  Ge4 Ge 0.61819 0.60733 0.10450 1.00000
  Ir1 Ir 0.18911 0.48177 0.41365 1.00000
  Ir2 Ir 0.81089 0.51823 0.58635 1.00000
  Ir3 Ir 0.68911 0.01823 0.08635 1.00000
  Ir4 Ir 0.31089 0.98177 0.91365 1.00000
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