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HEAS Data Platform · Materials Science Database

SrFe3P4HO16

Alexandria ALEX

Alex-ID: agm005258455 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
SrFe3P4HO16
Alex-ID
agm005258455
Elements
5
Sites
100
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,262.22
ų
Cell a
7.3919
Å
Cell b
8.5962
Å
Cell c
19.9294
Å
α angle
85.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe3P4HO16
Sr
4.00 · 4.0%
Fe
12.00 · 12.0%
P
16.00 · 16.0%
H
4.00 · 4.0%
O
64.00 · 64.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5424
eV/atom
Corrected total energy
-779.3890
eV
Raw total energy
-701.6464
eV

Electronic Structure

Indirect band gap
2.3843
eV
Direct band gap
2.3892
eV
DOS at Fermi level
0.0000
Total magnetisation
60.3738
μB

Additional Information

Prototype ID

ABC3D4E16_0_spg14

Decomposition

SrFe3P4HO16

Computed at

2023-04-29 22:08:56.272101

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: agm005258455).

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 agm005258455
data_agm005258455
_cell_length_a     7.39193
_cell_length_b     8.59624
_cell_length_c     19.92944
_cell_angle_alpha  85.36011
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1262.22293
_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
  Sr1 Sr 0.56183 0.29904 0.06292 1.00000
  Sr2 Sr 0.06183 0.70096 0.43708 1.00000
  Sr3 Sr 0.43817 0.70096 0.93708 1.00000
  Sr4 Sr 0.93817 0.29904 0.56292 1.00000
  Fe1 Fe 0.93333 0.72079 0.91796 1.00000
  Fe2 Fe 0.43333 0.27921 0.58204 1.00000
  Fe3 Fe 0.06667 0.27921 0.08204 1.00000
  Fe4 Fe 0.56667 0.72079 0.41796 1.00000
  Fe5 Fe 0.49487 0.76942 0.71317 1.00000
  Fe6 Fe 0.99487 0.23058 0.78683 1.00000
  Fe7 Fe 0.50513 0.23058 0.28683 1.00000
  Fe8 Fe 0.00513 0.76942 0.21317 1.00000
  Fe9 Fe 0.39876 0.23666 0.80961 1.00000
  Fe10 Fe 0.89876 0.76334 0.69039 1.00000
  Fe11 Fe 0.60124 0.76334 0.19039 1.00000
  Fe12 Fe 0.10124 0.23666 0.30961 1.00000
  P1 P 0.70843 0.05658 0.90016 1.00000
  P2 P 0.20843 0.94342 0.59984 1.00000
  P3 P 0.29157 0.94342 0.09984 1.00000
  P4 P 0.79157 0.05658 0.40016 1.00000
  P5 P 0.18450 0.88549 0.80936 1.00000
  P6 P 0.68450 0.11451 0.69064 1.00000
  P7 P 0.81550 0.11451 0.19064 1.00000
  P8 P 0.31550 0.88549 0.30936 1.00000
  P9 P 0.70773 0.51755 0.81702 1.00000
  P10 P 0.20773 0.48245 0.68298 1.00000
  P11 P 0.29227 0.48245 0.18298 1.00000
  P12 P 0.79227 0.51755 0.31702 1.00000
  P13 P 0.81742 0.61481 0.06682 1.00000
  P14 P 0.31742 0.38519 0.43318 1.00000
  P15 P 0.18258 0.38519 0.93318 1.00000
  P16 P 0.68258 0.61481 0.56682 1.00000
  H1 H 0.86717 0.21137 0.96320 1.00000
  H2 H 0.36717 0.78863 0.53680 1.00000
  H3 H 0.13283 0.78863 0.03680 1.00000
  H4 H 0.63283 0.21137 0.46320 1.00000
  O1 O 0.11639 0.55231 0.90971 1.00000
  O2 O 0.61639 0.44769 0.59029 1.00000
  O3 O 0.88361 0.44769 0.09029 1.00000
  O4 O 0.38361 0.55231 0.40971 1.00000
  O5 O 0.95812 0.69701 0.01606 1.00000
  O6 O 0.45812 0.30299 0.48394 1.00000
  O7 O 0.04188 0.30299 0.98394 1.00000
  O8 O 0.54188 0.69701 0.51606 1.00000
  O9 O 0.73391 0.60321 0.88271 1.00000
  O10 O 0.23391 0.39679 0.61729 1.00000
  O11 O 0.26609 0.39679 0.11729 1.00000
  O12 O 0.76609 0.60321 0.38271 1.00000
  O13 O 0.13358 0.85784 0.88577 1.00000
  O14 O 0.63358 0.14216 0.61423 1.00000
  O15 O 0.86642 0.14216 0.11423 1.00000
  O16 O 0.36642 0.85784 0.38577 1.00000
  O17 O 0.73023 0.88433 0.92769 1.00000
  O18 O 0.23023 0.11567 0.57231 1.00000
  O19 O 0.26977 0.11567 0.07231 1.00000
  O20 O 0.76977 0.88433 0.42769 1.00000
  O21 O 0.70094 0.64667 0.75722 1.00000
  O22 O 0.20094 0.35333 0.74278 1.00000
  O23 O 0.29906 0.35333 0.24278 1.00000
  O24 O 0.79906 0.64667 0.25722 1.00000
  O25 O 0.69025 0.71689 0.62769 1.00000
  O26 O 0.19025 0.28311 0.87231 1.00000
  O27 O 0.30975 0.28311 0.37231 1.00000
  O28 O 0.80975 0.71689 0.12769 1.00000
  O29 O 0.69791 0.93590 0.71131 1.00000
  O30 O 0.19791 0.06410 0.78869 1.00000
  O31 O 0.30209 0.06410 0.28869 1.00000
  O32 O 0.80209 0.93590 0.21131 1.00000
  O33 O 0.34788 0.90531 0.65488 1.00000
  O34 O 0.84788 0.09469 0.84512 1.00000
  O35 O 0.65212 0.09469 0.34512 1.00000
  O36 O 0.15212 0.90531 0.15488 1.00000
  O37 O 0.36944 0.58593 0.69310 1.00000
  O38 O 0.86944 0.41407 0.80690 1.00000
  O39 O 0.63056 0.41407 0.30690 1.00000
  O40 O 0.13056 0.58593 0.19310 1.00000
  O41 O 0.37307 0.80937 0.80059 1.00000
  O42 O 0.87307 0.19063 0.69941 1.00000
  O43 O 0.62693 0.19063 0.19941 1.00000
  O44 O 0.12693 0.80937 0.30059 1.00000
  O45 O 0.53674 0.18917 0.73112 1.00000
  O46 O 0.03674 0.81083 0.76888 1.00000
  O47 O 0.46326 0.81083 0.26888 1.00000
  O48 O 0.96326 0.18917 0.23112 1.00000
  O49 O 0.51211 0.08654 0.87772 1.00000
  O50 O 0.01211 0.91346 0.62228 1.00000
  O51 O 0.48789 0.91346 0.12228 1.00000
  O52 O 0.98789 0.08654 0.37772 1.00000
  O53 O 0.52630 0.43126 0.82469 1.00000
  O54 O 0.02630 0.56874 0.67531 1.00000
  O55 O 0.47370 0.56874 0.17531 1.00000
  O56 O 0.97370 0.43126 0.32469 1.00000
  O57 O 0.74003 0.16700 0.96032 1.00000
  O58 O 0.24003 0.83300 0.53968 1.00000
  O59 O 0.25997 0.83300 0.03968 1.00000
  O60 O 0.75997 0.16700 0.46032 1.00000
  O61 O 0.63457 0.59744 0.03278 1.00000
  O62 O 0.13457 0.40256 0.46722 1.00000
  O63 O 0.36543 0.40256 0.96722 1.00000
  O64 O 0.86543 0.59744 0.53278 1.00000
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