Navigation

HEAS Data Platform · Materials Science Database

CsBa3(FeP)8

Alexandria ALEX

Alex-ID: agm021055079 · Space group: P-1 (#2)

Basic Information

Formula
CsBa3(FeP)8
Alex-ID
agm021055079
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
369.67
ų
Cell a
6.8980
Å
Cell b
7.6329
Å
Cell c
8.5284
Å
α angle
63.40
°
β angle
68.28
°
γ angle
73.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa3(FeP)8
Cs
1.00 · 5.0%
Ba
3.00 · 15.0%
Fe
8.00 · 40.0%
P
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.7209
eV/atom
Corrected total energy
-132.0225
eV
Raw total energy
-132.0225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3053
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8D8_1_spg2

Decomposition

Ba(FeP)2 CsBa(FeP)4

Computed at

2024-09-21 21:45:56.335433

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: agm021055079).

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 agm021055079
data_agm021055079
_cell_length_a     6.89800
_cell_length_b     7.63290
_cell_length_c     8.52837
_cell_angle_alpha  63.40005
_cell_angle_beta   68.27536
_cell_angle_gamma  73.96407
_cell_volume       369.67310
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.99972 0.24476 0.51052 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.00028 0.75524 0.48948 1.00000
  Fe1 Fe 0.50339 0.93669 0.37495 1.00000
  Fe2 Fe 0.50046 0.43705 0.37569 1.00000
  Fe3 Fe 0.49998 0.18896 0.87420 1.00000
  Fe4 Fe 0.49709 0.68723 0.87487 1.00000
  Fe5 Fe 0.49661 0.06331 0.62505 1.00000
  Fe6 Fe 0.49954 0.56295 0.62431 1.00000
  Fe7 Fe 0.50291 0.31277 0.12513 1.00000
  Fe8 Fe 0.50002 0.81104 0.12580 1.00000
  P1 P 0.32471 0.83365 0.66590 1.00000
  P2 P 0.32485 0.33713 0.66747 1.00000
  P3 P 0.33076 0.08471 0.16915 1.00000
  P4 P 0.32662 0.58100 0.17022 1.00000
  P5 P 0.67529 0.16635 0.33410 1.00000
  P6 P 0.67515 0.66287 0.33253 1.00000
  P7 P 0.67338 0.41900 0.82978 1.00000
  P8 P 0.66924 0.91529 0.83085 1.00000
Get direct link