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CaEr2Zn3

Alexandria ALEX

Alex-ID: agm040340761 · Space group: Cmmm (#65)

Basic Information

Formula
CaEr2Zn3
Alex-ID
agm040340761
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
136.77
ų
Cell a
7.9744
Å
Cell b
7.9744
Å
Cell c
3.5661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr2Zn3
Ca
1.00 · 16.7%
Er
2.00 · 33.3%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.3089
eV/atom
Corrected total energy
-16.8156
eV
Raw total energy
-16.8156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0647
eV
DOS at Fermi level
4.7811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

CaEr3Zn4 CaZn

Computed at

2025-02-22 22:49:47

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: agm040340761).

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 agm040340761
data_agm040340761
_cell_length_a     7.97438
_cell_length_b     7.97438
_cell_length_c     3.56614
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.90613
_cell_volume       136.77237
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.16473 0.83527 0.00000 1.00000
  Er2 Er 0.83527 0.16473 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.67301 0.32699 0.50000 1.00000
  Zn3 Zn 0.32699 0.67301 0.50000 1.00000
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