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Ca2MgB2Ir5

Alexandria ALEX

Alex-ID: agm005138136 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2MgB2Ir5
Alex-ID
agm005138136
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
295.65
ų
Cell a
3.0034
Å
Cell b
9.9215
Å
Cell c
9.9215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgB2Ir5
Ca
4.00 · 20.0%
Mg
2.00 · 10.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
-0.4340
eV/atom
Corrected total energy
-135.1979
eV
Raw total energy
-135.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

CaIr2 Mg2BIr2 Ca(BIr)2

Computed at

2022-07-14 13:30:19.548766

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: agm005138136).

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 agm005138136
data_agm005138136
_cell_length_a     3.00345
_cell_length_b     9.92153
_cell_length_c     9.92153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.64996
_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
  Ca1 Ca 0.00000 0.67851 0.17851 1.00000
  Ca2 Ca 0.00000 0.32149 0.82149 1.00000
  Ca3 Ca 0.00000 0.17851 0.32149 1.00000
  Ca4 Ca 0.00000 0.82149 0.67851 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12296 0.62296 1.00000
  B2 B 0.00000 0.87704 0.37704 1.00000
  B3 B 0.00000 0.62296 0.87704 1.00000
  B4 B 0.00000 0.37704 0.12296 1.00000
  Ir1 Ir 0.50000 0.22546 0.06813 1.00000
  Ir2 Ir 0.50000 0.77454 0.93187 1.00000
  Ir3 Ir 0.50000 0.06813 0.77454 1.00000
  Ir4 Ir 0.50000 0.72546 0.43187 1.00000
  Ir5 Ir 0.50000 0.93187 0.22546 1.00000
  Ir6 Ir 0.50000 0.27454 0.56813 1.00000
  Ir7 Ir 0.50000 0.56813 0.72546 1.00000
  Ir8 Ir 0.50000 0.43187 0.27454 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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