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Ca7LaEr2

Alexandria ALEX

Alex-ID: agm012944155 · Space group: C2/m (#12)

Basic Information

Formula
Ca7LaEr2
Alex-ID
agm012944155
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.28
ų
Cell a
9.2028
Å
Cell b
9.2028
Å
Cell c
12.2900
Å
α angle
71.48
°
β angle
71.48
°
γ angle
23.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7LaEr2
Ca
7.00 · 70.0%
La
1.00 · 10.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-27.0873
eV
Raw total energy
-27.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.5945
Total magnetisation
-1.4955
μB

Additional Information

Prototype ID

AB2C7_330_spg12

Decomposition

LaEr2 Ca

Computed at

2024-05-28 13:48:03.341762

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: agm012944155).

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 agm012944155
data_agm012944155
_cell_length_a     9.20282
_cell_length_b     9.20282
_cell_length_c     12.28995
_cell_angle_alpha  71.48096
_cell_angle_beta   71.48096
_cell_angle_gamma  23.09786
_cell_volume       386.27954
_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 0.71368 0.71368 0.37605 1.00000
  Ca2 Ca 0.28632 0.28632 0.62395 1.00000
  Ca3 Ca 0.89119 0.89119 0.80073 1.00000
  Ca4 Ca 0.10881 0.10881 0.19927 1.00000
  Ca5 Ca 0.58963 0.58963 0.71043 1.00000
  Ca6 Ca 0.41037 0.41037 0.28957 1.00000
  Ca7 Ca 0.00000 0.00000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.31027 0.31027 0.07001 1.00000
  Er2 Er 0.68973 0.68973 0.92999 1.00000
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