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Ca2Eu7Zn3

Alexandria ALEX

Alex-ID: agm101217596 · Space group: P1 (#1)

Basic Information

Formula
Ca2Eu7Zn3
Alex-ID
agm101217596
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
417.83
ų
Cell a
6.4031
Å
Cell b
6.7488
Å
Cell c
10.9743
Å
α angle
75.85
°
β angle
77.83
°
γ angle
66.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Eu7Zn3
Ca
2.00 · 16.7%
Eu
7.00 · 58.3%
Zn
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.0740
eV/atom
Corrected total energy
-80.6473
eV
Raw total energy
-80.6473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
14.6354
Total magnetisation
53.0765
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

Eu5Zn3 Ca Eu

Computed at

2025-05-18 14:18:18

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: agm101217596).

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 agm101217596
data_agm101217596
_cell_length_a     6.40305
_cell_length_b     6.74883
_cell_length_c     10.97428
_cell_angle_alpha  75.84942
_cell_angle_beta   77.83349
_cell_angle_gamma  66.35385
_cell_volume       417.82990
_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 0.59623 0.75044 0.04328 1.00000
  Ca2 Ca 0.19042 0.31880 0.99649 1.00000
  Eu1 Eu 0.60027 0.41969 0.46109 1.00000
  Eu2 Eu 0.71935 0.14933 0.17934 1.00000
  Eu3 Eu 0.09545 0.60065 0.25150 1.00000
  Eu4 Eu 0.22232 0.01565 0.38166 1.00000
  Eu5 Eu 0.73883 0.33582 0.79939 1.00000
  Eu6 Eu 0.39948 0.02404 0.71065 1.00000
  Eu7 Eu 0.03780 0.74394 0.70525 1.00000
  Zn1 Zn 0.08324 0.87099 0.96558 1.00000
  Zn2 Zn 0.75486 0.84899 0.46730 1.00000
  Zn3 Zn 0.06176 0.42165 0.53846 1.00000
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