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MgBe2Cr

Alexandria ALEX

Alex-ID: agm002801628 · Space group: I-42d (#122)

Basic Information

Formula
MgBe2Cr
Alex-ID
agm002801628
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
134.87
ų
Cell a
4.0050
Å
Cell b
4.0050
Å
Cell c
8.8728
Å
α angle
76.96
°
β angle
76.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBe2Cr
Cr
2.00 · 25.0%
Mg
2.00 · 25.0%
Be
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0151
eV/atom
Formation energy
0.8369
eV/atom
Corrected total energy
-30.6454
eV
Raw total energy
-30.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
5.0158
Total magnetisation
6.8460
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Be2Cr Mg

Computed at

2016-03-17 02:04:56

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: agm002801628).

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 agm002801628
data_agm002801628
_cell_length_a     4.00497
_cell_length_b     4.00497
_cell_length_c     8.87275
_cell_angle_alpha  76.95659
_cell_angle_beta   76.95659
_cell_angle_gamma  90.00000
_cell_volume       134.87326
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Be1 Be 0.82045 0.12500 0.25000 1.00000
  Be2 Be 0.92955 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.17955 0.75000 1.00000
  Be4 Be 0.87500 0.07045 0.75000 1.00000
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