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Mg17Cr3

Alexandria ALEX

Alex-ID: agm007759219 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Mg17Cr3
Alex-ID
agm007759219
Elements
2
Sites
80
Space group
Im-3 (#204)
Crystal system
cubic
Volume
1,781.62
ų
Cell a
13.2275
Å
Cell b
13.2275
Å
Cell c
13.2275
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg17Cr3
Mg
68.00 · 85.0%
Cr
12.00 · 15.0%

Energy & Stability

Energy above hull
0.2772
eV/atom
Formation energy
0.2772
eV/atom
Corrected total energy
-201.7388
eV
Raw total energy
-201.7388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
36.5442
Total magnetisation
44.2887
μB

Additional Information

Prototype ID

A3B17_4_spg204

Decomposition

Cr Mg

Computed at

2024-06-24 11:26:25.397519

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: agm007759219).

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 agm007759219
data_agm007759219
_cell_length_a     13.22754
_cell_length_b     13.22754
_cell_length_c     13.22754
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1781.62116
_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
  Mg1 Mg 0.55049 0.46189 0.69838 1.00000
  Mg2 Mg 0.38153 0.38153 0.00000 1.00000
  Mg3 Mg 0.93693 0.34485 0.59208 1.00000
  Mg4 Mg 0.14789 0.69838 0.23649 1.00000
  Mg5 Mg 0.00000 0.38153 0.38153 1.00000
  Mg6 Mg 0.46189 0.91141 0.76351 1.00000
  Mg7 Mg 0.18198 0.08201 0.90003 1.00000
  Mg8 Mg 0.00000 0.61847 0.61847 1.00000
  Mg9 Mg 0.00000 0.35577 0.00000 1.00000
  Mg10 Mg 0.91141 0.44951 0.14789 1.00000
  Mg11 Mg 0.08859 0.55049 0.85211 1.00000
  Mg12 Mg 0.75277 0.34485 0.40792 1.00000
  Mg13 Mg 0.28195 0.09997 0.18198 1.00000
  Mg14 Mg 0.53811 0.30162 0.44951 1.00000
  Mg15 Mg 0.18323 0.50000 0.68323 1.00000
  Mg16 Mg 0.08859 0.23649 0.53811 1.00000
  Mg17 Mg 0.30162 0.44951 0.53811 1.00000
  Mg18 Mg 0.50000 0.68323 0.18323 1.00000
  Mg19 Mg 0.35577 0.35577 0.35577 1.00000
  Mg20 Mg 0.61847 0.00000 0.61847 1.00000
  Mg21 Mg 0.64423 0.00000 0.00000 1.00000
  Mg22 Mg 0.71805 0.90003 0.81802 1.00000
  Mg23 Mg 0.59208 0.24723 0.65515 1.00000
  Mg24 Mg 0.31677 0.81677 0.50000 1.00000
  Mg25 Mg 0.09997 0.81802 0.91799 1.00000
  Mg26 Mg 0.40792 0.06307 0.65515 1.00000
  Mg27 Mg 0.44951 0.53811 0.30162 1.00000
  Mg28 Mg 0.69838 0.55049 0.46189 1.00000
  Mg29 Mg 0.90003 0.81802 0.71805 1.00000
  Mg30 Mg 0.08201 0.90003 0.18198 1.00000
  Mg31 Mg 0.76351 0.85211 0.30162 1.00000
  Mg32 Mg 0.61847 0.61847 0.00000 1.00000
  Mg33 Mg 0.91141 0.76351 0.46189 1.00000
  Mg34 Mg 0.44951 0.14789 0.91141 1.00000
  Mg35 Mg 0.06307 0.65515 0.40792 1.00000
  Mg36 Mg 0.81677 0.50000 0.31677 1.00000
  Mg37 Mg 0.35577 0.00000 0.00000 1.00000
  Mg38 Mg 0.59208 0.93693 0.34485 1.00000
  Mg39 Mg 0.90003 0.18198 0.08201 1.00000
  Mg40 Mg 0.85211 0.08859 0.55049 1.00000
  Mg41 Mg 0.14789 0.91141 0.44951 1.00000
  Mg42 Mg 0.24723 0.65515 0.59208 1.00000
  Mg43 Mg 0.00000 0.00000 0.35577 1.00000
  Mg44 Mg 0.00000 0.64423 0.00000 1.00000
  Mg45 Mg 0.53811 0.08859 0.23649 1.00000
  Mg46 Mg 0.23649 0.14789 0.69838 1.00000
  Mg47 Mg 0.00000 0.00000 0.64423 1.00000
  Mg48 Mg 0.65515 0.59208 0.24723 1.00000
  Mg49 Mg 0.85211 0.30162 0.76351 1.00000
  Mg50 Mg 0.68323 0.18323 0.50000 1.00000
  Mg51 Mg 0.38153 0.00000 0.38153 1.00000
  Mg52 Mg 0.34485 0.59208 0.93693 1.00000
  Mg53 Mg 0.34485 0.40792 0.75277 1.00000
  Mg54 Mg 0.65515 0.40792 0.06307 1.00000
  Mg55 Mg 0.50000 0.31677 0.81677 1.00000
  Mg56 Mg 0.81802 0.71805 0.90003 1.00000
  Mg57 Mg 0.30162 0.76351 0.85211 1.00000
  Mg58 Mg 0.18198 0.28195 0.09997 1.00000
  Mg59 Mg 0.69838 0.23649 0.14789 1.00000
  Mg60 Mg 0.09997 0.18198 0.28195 1.00000
  Mg61 Mg 0.46189 0.69838 0.55049 1.00000
  Mg62 Mg 0.55049 0.85211 0.08859 1.00000
  Mg63 Mg 0.91799 0.09997 0.81802 1.00000
  Mg64 Mg 0.23649 0.53811 0.08859 1.00000
  Mg65 Mg 0.40792 0.75277 0.34485 1.00000
  Mg66 Mg 0.81802 0.91799 0.09997 1.00000
  Mg67 Mg 0.64423 0.64423 0.64423 1.00000
  Mg68 Mg 0.76351 0.46189 0.91141 1.00000
  Cr1 Cr 0.31081 0.79985 0.11066 1.00000
  Cr2 Cr 0.20015 0.51096 0.31081 1.00000
  Cr3 Cr 0.11066 0.31081 0.79985 1.00000
  Cr4 Cr 0.48904 0.68919 0.79985 1.00000
  Cr5 Cr 0.20015 0.88934 0.68919 1.00000
  Cr6 Cr 0.31081 0.20015 0.51096 1.00000
  Cr7 Cr 0.51096 0.31081 0.20015 1.00000
  Cr8 Cr 0.68919 0.79985 0.48904 1.00000
  Cr9 Cr 0.79985 0.11066 0.31081 1.00000
  Cr10 Cr 0.88934 0.68919 0.20015 1.00000
  Cr11 Cr 0.68919 0.20015 0.88934 1.00000
  Cr12 Cr 0.79985 0.48904 0.68919 1.00000
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