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BaCaMg17

Alexandria ALEX

Alex-ID: agm005770027 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
BaCaMg17
Alex-ID
agm005770027
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
493.53
ų
Cell a
7.9613
Å
Cell b
7.9613
Å
Cell c
7.9613
Å
α angle
82.78
°
β angle
82.78
°
γ angle
82.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaMg17
Ba
1.00 · 5.3%
Ca
1.00 · 5.3%
Mg
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.0477
eV/atom
Corrected total energy
-31.9389
eV
Raw total energy
-31.9389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
8.9940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

Ba2Mg17 CaMg2 Mg

Computed at

2023-07-11 16:34:17.188303

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: agm005770027).

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 agm005770027
data_agm005770027
_cell_length_a     7.96131
_cell_length_b     7.96131
_cell_length_c     7.96131
_cell_angle_alpha  82.77966
_cell_angle_beta   82.77966
_cell_angle_gamma  82.77966
_cell_volume       493.53044
_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
  Ba1 Ba 0.66135 0.66135 0.66135 1.00000
  Ca1 Ca 0.33444 0.33444 0.33444 1.00000
  Mg1 Mg 0.29575 0.00274 0.70196 1.00000
  Mg2 Mg 0.70196 0.29575 0.00274 1.00000
  Mg3 Mg 0.00274 0.70196 0.29575 1.00000
  Mg4 Mg 0.29575 0.70196 0.00274 1.00000
  Mg5 Mg 0.00274 0.29575 0.70196 1.00000
  Mg6 Mg 0.70196 0.00274 0.29575 1.00000
  Mg7 Mg 0.34618 0.85159 0.34618 1.00000
  Mg8 Mg 0.34618 0.34618 0.85159 1.00000
  Mg9 Mg 0.85159 0.34618 0.34618 1.00000
  Mg10 Mg 0.64912 0.16075 0.64912 1.00000
  Mg11 Mg 0.64912 0.64912 0.16075 1.00000
  Mg12 Mg 0.16075 0.64912 0.64912 1.00000
  Mg13 Mg 0.99761 0.50200 0.99761 1.00000
  Mg14 Mg 0.99761 0.99761 0.50200 1.00000
  Mg15 Mg 0.50200 0.99761 0.99761 1.00000
  Mg16 Mg 0.90245 0.90245 0.90245 1.00000
  Mg17 Mg 0.10069 0.10069 0.10069 1.00000
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