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Ca5La12Fe

Alexandria ALEX

Alex-ID: agm012990643 · Space group: P1 (#1)

Basic Information

Formula
Ca5La12Fe
Alex-ID
agm012990643
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
665.50
ų
Cell a
7.5753
Å
Cell b
9.2255
Å
Cell c
9.8866
Å
α angle
105.09
°
β angle
90.11
°
γ angle
93.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5La12Fe
Ca
5.00 · 27.8%
La
12.00 · 66.7%
Fe
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
0.1234
eV/atom
Corrected total energy
-75.3813
eV
Raw total energy
-75.3813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
26.3707
Total magnetisation
0.0080
μB

Additional Information

Prototype ID

AB5C12_354_spg1

Decomposition

La4Fe Ca La

Computed at

2024-06-03 19:05:00.499176

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: agm012990643).

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 agm012990643
data_agm012990643
_cell_length_a     7.57527
_cell_length_b     9.22549
_cell_length_c     9.88655
_cell_angle_alpha  105.09305
_cell_angle_beta   90.10827
_cell_angle_gamma  93.79000
_cell_volume       665.50389
_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 0.31006 0.58409 0.65676 1.00000
  Ca2 Ca 0.41561 0.27321 0.80110 1.00000
  Ca3 Ca 0.34768 0.89283 0.30649 1.00000
  Ca4 Ca 0.94395 0.58285 0.36403 1.00000
  Ca5 Ca 0.11555 0.22643 0.46999 1.00000
  La1 La 0.50710 0.89837 0.94538 1.00000
  La2 La 0.70327 0.22456 0.09104 1.00000
  La3 La 0.79684 0.63588 0.73891 1.00000
  La4 La 0.16192 0.19583 0.09202 1.00000
  La5 La 0.89401 0.29171 0.80350 1.00000
  La6 La 0.09037 0.94437 0.72488 1.00000
  La7 La 0.85320 0.92157 0.19771 1.00000
  La8 La 0.13372 0.59472 0.00990 1.00000
  La9 La 0.64515 0.59438 0.05784 1.00000
  La10 La 0.64527 0.91937 0.60279 1.00000
  La11 La 0.63592 0.25552 0.45313 1.00000
  La12 La 0.43799 0.49634 0.30146 1.00000
  Fe1 Fe 0.86238 0.96799 0.88315 1.00000
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