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Ca2Ac3Er

Alexandria ALEX

Alex-ID: agm019825199 · Space group: P2/m (#10)

Basic Information

Formula
Ca2Ac3Er
Alex-ID
agm019825199
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
247.98
ų
Cell a
6.2224
Å
Cell b
4.2670
Å
Cell c
9.8086
Å
α angle
90.00
°
β angle
107.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac3Er
Ca
2.00 · 33.3%
Ac
3.00 · 50.0%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
0.0629
eV/atom
Corrected total energy
-20.5146
eV
Raw total energy
-20.5146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
8.2396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Ca Ac Er

Computed at

2025-04-13 13:31:32

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: agm019825199).

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 agm019825199
data_agm019825199
_cell_length_a     6.22237
_cell_length_b     4.26705
_cell_length_c     9.80863
_cell_angle_alpha  90.00000
_cell_angle_beta   107.78578
_cell_angle_gamma  90.00000
_cell_volume       247.98311
_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 0.34106 0.50000 0.66035 1.00000
  Ca2 Ca 0.65894 0.50000 0.33965 1.00000
  Ac1 Ac 0.14570 0.00000 0.31548 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  Ac3 Ac 0.85430 0.00000 0.68452 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
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