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KCa3(FeP)8

Alexandria ALEX

Alex-ID: agm021039944 · Space group: P-1 (#2)

Basic Information

Formula
KCa3(FeP)8
Alex-ID
agm021039944
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
308.37
ų
Cell a
5.9531
Å
Cell b
7.6134
Å
Cell c
8.0401
Å
α angle
103.67
°
β angle
106.63
°
γ angle
108.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa3(FeP)8
K
1.00 · 5.0%
Ca
3.00 · 15.0%
Fe
8.00 · 40.0%
P
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.7363
eV/atom
Corrected total energy
-132.8147
eV
Raw total energy
-132.8147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8D8_1_spg2

Decomposition

KCa(FeP)4 Ca(FeP)2

Computed at

2025-02-06 09:37:40

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: agm021039944).

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 agm021039944
data_agm021039944
_cell_length_a     5.95310
_cell_length_b     7.61340
_cell_length_c     8.04012
_cell_angle_alpha  103.67052
_cell_angle_beta   106.63114
_cell_angle_gamma  108.69604
_cell_volume       308.37227
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.49890 0.24928 0.49892 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50110 0.75072 0.50108 1.00000
  Fe1 Fe 0.12413 0.93697 0.62371 1.00000
  Fe2 Fe 0.12475 0.43736 0.62433 1.00000
  Fe3 Fe 0.62714 0.18962 0.12593 1.00000
  Fe4 Fe 0.62617 0.68676 0.12528 1.00000
  Fe5 Fe 0.87587 0.06303 0.37629 1.00000
  Fe6 Fe 0.87525 0.56264 0.37567 1.00000
  Fe7 Fe 0.37383 0.31324 0.87472 1.00000
  Fe8 Fe 0.37286 0.81038 0.87407 1.00000
  P1 P 0.03140 0.83798 0.32528 1.00000
  P2 P 0.03121 0.34041 0.32505 1.00000
  P3 P 0.52447 0.08833 0.82382 1.00000
  P4 P 0.52745 0.58634 0.82264 1.00000
  P5 P 0.96860 0.16202 0.67472 1.00000
  P6 P 0.96879 0.65959 0.67495 1.00000
  P7 P 0.47255 0.41366 0.17736 1.00000
  P8 P 0.47553 0.91167 0.17618 1.00000
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