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Ca2ErMg3

Alexandria ALEX

Alex-ID: agm034650121 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2ErMg3
Alex-ID
agm034650121
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
177.07
ų
Cell a
5.5072
Å
Cell b
5.5072
Å
Cell c
6.7415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ErMg3
Ca
2.00 · 33.3%
Er
1.00 · 16.7%
Mg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.0624
eV/atom
Corrected total energy
-13.7254
eV
Raw total energy
-13.7254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0199
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Er2Mg Ca CaMg2

Computed at

2025-04-13 16:36:17

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: agm034650121).

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 agm034650121
data_agm034650121
_cell_length_a     5.50723
_cell_length_b     5.50723
_cell_length_c     6.74151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.07350
_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 0.66667 0.33333 0.82681 1.00000
  Ca2 Ca 0.33333 0.66667 0.17319 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.66667 0.33333 0.33830 1.00000
  Mg3 Mg 0.33333 0.66667 0.66170 1.00000
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