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FeCoB2P2(H3O4)4

Alexandria ALEX

Alex-ID: agm006268643 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
FeCoB2P2(H3O4)4
Alex-ID
agm006268643
Elements
6
Sites
102
Space group
R32 (#155)
Crystal system
trigonal
Volume
928.43
ų
Cell a
9.9011
Å
Cell b
9.9011
Å
Cell c
9.9011
Å
α angle
99.21
°
β angle
99.21
°
γ angle
99.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCoB2P2(H3O4)4
Fe
3.00 · 2.9%
Co
3.00 · 2.9%
B
6.00 · 5.9%
P
6.00 · 5.9%
H
36.00 · 35.3%
O
48.00 · 47.1%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.9198
eV/atom
Corrected total energy
-669.7297
eV
Raw total energy
-622.1988
eV

Electronic Structure

Indirect band gap
2.6259
eV
Direct band gap
2.6296
eV
DOS at Fermi level
0.0000
Total magnetisation
21.0000
μB

Additional Information

Prototype ID

ABC2D2E12F16_0_spg155

Decomposition

FeP2(H4O5)2 FeCo2(PO4)2 B(HO)3 H2O

Computed at

2025-03-04 22:45:54

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: agm006268643).

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 agm006268643
data_agm006268643
_cell_length_a     9.90106
_cell_length_b     9.90106
_cell_length_c     9.90106
_cell_angle_alpha  99.20891
_cell_angle_beta   99.20891
_cell_angle_gamma  99.20891
_cell_volume       928.42746
_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
  Fe1 Fe 0.00031 0.99969 0.50000 1.00000
  Fe2 Fe 0.99969 0.50000 0.00031 1.00000
  Fe3 Fe 0.50000 0.00031 0.99969 1.00000
  Co1 Co 0.00000 0.49944 0.50056 1.00000
  Co2 Co 0.49944 0.50056 0.00000 1.00000
  Co3 Co 0.50056 0.00000 0.49944 1.00000
  B1 B 0.00000 0.19103 0.80897 1.00000
  B2 B 0.19103 0.80897 0.00000 1.00000
  B3 B 0.80897 0.00000 0.19103 1.00000
  B4 B 0.30914 0.69086 0.50000 1.00000
  B5 B 0.69086 0.50000 0.30914 1.00000
  B6 B 0.50000 0.30914 0.69086 1.00000
  P1 P 0.00000 0.80961 0.19039 1.00000
  P2 P 0.80961 0.19039 0.00000 1.00000
  P3 P 0.19039 0.00000 0.80961 1.00000
  P4 P 0.68982 0.31018 0.50000 1.00000
  P5 P 0.31018 0.50000 0.68982 1.00000
  P6 P 0.50000 0.68982 0.31018 1.00000
  H1 H 0.27461 0.27644 0.95599 1.00000
  H2 H 0.27644 0.95599 0.27461 1.00000
  H3 H 0.95599 0.27461 0.27644 1.00000
  H4 H 0.45748 0.77091 0.76948 1.00000
  H5 H 0.77091 0.76948 0.45748 1.00000
  H6 H 0.76948 0.45748 0.77091 1.00000
  H7 H 0.23052 0.22909 0.54252 1.00000
  H8 H 0.22909 0.54252 0.23052 1.00000
  H9 H 0.54252 0.23052 0.22909 1.00000
  H10 H 0.04401 0.72356 0.72539 1.00000
  H11 H 0.72356 0.72539 0.04401 1.00000
  H12 H 0.72539 0.04401 0.72356 1.00000
  H13 H 0.38121 0.77507 0.08375 1.00000
  H14 H 0.77507 0.08375 0.38121 1.00000
  H15 H 0.08375 0.38121 0.77507 1.00000
  H16 H 0.58368 0.27763 0.88219 1.00000
  H17 H 0.27763 0.88219 0.58368 1.00000
  H18 H 0.88219 0.58368 0.27763 1.00000
  H19 H 0.11781 0.72237 0.41632 1.00000
  H20 H 0.72237 0.41632 0.11781 1.00000
  H21 H 0.41632 0.11781 0.72237 1.00000
  H22 H 0.91625 0.22493 0.61879 1.00000
  H23 H 0.22493 0.61879 0.91625 1.00000
  H24 H 0.61879 0.91625 0.22493 1.00000
  H25 H 0.27036 0.38472 0.09009 1.00000
  H26 H 0.38472 0.09009 0.27036 1.00000
  H27 H 0.09009 0.27036 0.38472 1.00000
  H28 H 0.58923 0.88285 0.76803 1.00000
  H29 H 0.88285 0.76803 0.58923 1.00000
  H30 H 0.76803 0.58923 0.88285 1.00000
  H31 H 0.23197 0.11715 0.41077 1.00000
  H32 H 0.11715 0.41077 0.23197 1.00000
  H33 H 0.41077 0.23197 0.11715 1.00000
  H34 H 0.90991 0.61528 0.72964 1.00000
  H35 H 0.61528 0.72964 0.90991 1.00000
  H36 H 0.72964 0.90991 0.61528 1.00000
  O1 O 0.34268 0.84980 0.04274 1.00000
  O2 O 0.84980 0.04274 0.34268 1.00000
  O3 O 0.04274 0.34268 0.84980 1.00000
  O4 O 0.54108 0.35123 0.84267 1.00000
  O5 O 0.35123 0.84267 0.54108 1.00000
  O6 O 0.84267 0.54108 0.35123 1.00000
  O7 O 0.15733 0.64877 0.45892 1.00000
  O8 O 0.64877 0.45892 0.15733 1.00000
  O9 O 0.45892 0.15733 0.64877 1.00000
  O10 O 0.95726 0.15020 0.65732 1.00000
  O11 O 0.15020 0.65732 0.95726 1.00000
  O12 O 0.65732 0.95726 0.15020 1.00000
  O13 O 0.34777 0.05223 0.85332 1.00000
  O14 O 0.05223 0.85332 0.34777 1.00000
  O15 O 0.85332 0.34777 0.05223 1.00000
  O16 O 0.35542 0.55020 0.84749 1.00000
  O17 O 0.55020 0.84749 0.35542 1.00000
  O18 O 0.84749 0.35542 0.55020 1.00000
  O19 O 0.15251 0.44980 0.64458 1.00000
  O20 O 0.44980 0.64458 0.15251 1.00000
  O21 O 0.64458 0.15251 0.44980 1.00000
  O22 O 0.14668 0.94777 0.65223 1.00000
  O23 O 0.94777 0.65223 0.14668 1.00000
  O24 O 0.65223 0.14668 0.94777 1.00000
  O25 O 0.33643 0.33970 0.03748 1.00000
  O26 O 0.33970 0.03748 0.33643 1.00000
  O27 O 0.03748 0.33643 0.33970 1.00000
  O28 O 0.53678 0.83615 0.83310 1.00000
  O29 O 0.83615 0.83310 0.53678 1.00000
  O30 O 0.83310 0.53678 0.83615 1.00000
  O31 O 0.16690 0.16385 0.46322 1.00000
  O32 O 0.16385 0.46322 0.16690 1.00000
  O33 O 0.46322 0.16690 0.16385 1.00000
  O34 O 0.96252 0.66030 0.66357 1.00000
  O35 O 0.66030 0.66357 0.96252 1.00000
  O36 O 0.66357 0.96252 0.66030 1.00000
  O37 O 0.12035 0.12577 0.86082 1.00000
  O38 O 0.12577 0.86082 0.12035 1.00000
  O39 O 0.86082 0.12035 0.12577 1.00000
  O40 O 0.36257 0.62657 0.62101 1.00000
  O41 O 0.62657 0.62101 0.36257 1.00000
  O42 O 0.62101 0.36257 0.62657 1.00000
  O43 O 0.37899 0.37343 0.63743 1.00000
  O44 O 0.37343 0.63743 0.37899 1.00000
  O45 O 0.63743 0.37899 0.37343 1.00000
  O46 O 0.13918 0.87423 0.87965 1.00000
  O47 O 0.87423 0.87965 0.13918 1.00000
  O48 O 0.87965 0.13918 0.87423 1.00000
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