NaTiCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm010348528 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaTiCrP2(O4F)2

Alex-ID

agm010348528

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

739.43

Å³

Cell a

5.3236

Cell b

7.4051

Cell c

19.7445

α angle

90.26

β angle

94.03

γ angle

107.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaTiCrP2(O4F)2

4.00 · 6.7%

8.00 · 13.3%

32.00 · 53.3%

8.00 · 13.3%

Energy & Stability

Energy above hull

0.0275

eV/atom

Formation energy

-2.9203

eV/atom

Corrected total energy

-463.8713

Raw total energy

-433.3460

Electronic Structure

Indirect band gap

1.7594

Direct band gap

1.7594

DOS at Fermi level

0.0000

Total magnetisation

11.9752

μB

Additional Information

Prototype ID

ABCD2E2F8_15_spg1

Decomposition

Na2TiF6 NaTi2(PO4)3 CrPO4

Computed at

2025-02-04 04:02:46

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: agm010348528).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010348528
data_agm010348528
_cell_length_a     5.32359
_cell_length_b     7.40510
_cell_length_c     19.74452
_cell_angle_alpha  90.25703
_cell_angle_beta   94.02725
_cell_angle_gamma  107.69696
_cell_volume       739.42503
_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
  Na1 Na 0.97434 0.63816 0.10414 1.00000
  Na2 Na 0.70716 0.37237 0.35054 1.00000
  Na3 Na 0.45446 0.12254 0.59922 1.00000
  Na4 Na 0.02511 0.35843 0.89125 1.00000
  Ti1 Ti 0.00786 0.00379 0.99959 1.00000
  Ti2 Ti 0.74447 0.75717 0.25237 1.00000
  Ti3 Ti 0.49125 0.50872 0.50213 1.00000
  Ti4 Ti 0.25704 0.25672 0.74859 1.00000
  Cr1 Cr 0.86080 0.87269 0.62633 1.00000
  Cr2 Cr 0.64676 0.63754 0.87263 1.00000
  Cr3 Cr 0.36958 0.37145 0.12600 1.00000
  Cr4 Cr 0.11679 0.12160 0.37633 1.00000
  P1 P 0.89584 0.22321 0.51353 1.00000
  P2 P 0.86362 0.53241 0.73474 1.00000
  P3 P 0.60592 0.28716 0.98742 1.00000
  P4 P 0.34693 0.02995 0.23684 1.00000
  P5 P 0.64826 0.98175 0.76474 1.00000
  P6 P 0.40995 0.72139 0.01203 1.00000
  P7 P 0.14894 0.47193 0.26395 1.00000
  P8 P 0.09269 0.78074 0.48725 1.00000
  O1 O 0.93681 0.10267 0.79051 1.00000
  O2 O 0.87245 0.19556 0.43533 1.00000
  O3 O 0.78384 0.03783 0.55133 1.00000
  O4 O 0.97728 0.60049 0.28196 1.00000
  O5 O 0.76984 0.14923 0.97204 1.00000
  O6 O 0.94782 0.72108 0.69922 1.00000
  O7 O 0.88371 0.55807 0.81329 1.00000
  O8 O 0.72432 0.35193 0.53143 1.00000
  O9 O 0.72489 0.46376 0.94582 1.00000
  O10 O 0.79956 0.67194 0.46216 1.00000
  O11 O 0.63485 0.33241 0.06429 1.00000
  O12 O 0.45584 0.09505 0.78196 1.00000
  O13 O 0.45384 0.21053 0.19730 1.00000
  O14 O 0.57339 0.41261 0.70964 1.00000
  O15 O 0.70799 0.81588 0.03696 1.00000
  O16 O 0.37335 0.07213 0.31403 1.00000
  O17 O 0.62703 0.95513 0.68632 1.00000
  O18 O 0.30765 0.19215 0.96318 1.00000
  O19 O 0.44674 0.56602 0.28935 1.00000
  O20 O 0.56286 0.79342 0.80094 1.00000
  O21 O 0.51939 0.89748 0.22237 1.00000
  O22 O 0.38180 0.67703 0.93542 1.00000
  O23 O 0.19350 0.31650 0.53897 1.00000
  O24 O 0.29122 0.54445 0.05395 1.00000
  O25 O 0.26433 0.64802 0.47246 1.00000
  O26 O 0.12550 0.44409 0.18582 1.00000
  O27 O 0.03737 0.28695 0.30199 1.00000
  O28 O 0.24475 0.85814 0.02816 1.00000
  O29 O 0.05408 0.41833 0.71744 1.00000
  O30 O 0.20048 0.96205 0.44811 1.00000
  O31 O 0.11854 0.82181 0.56450 1.00000
  O32 O 0.05435 0.91923 0.21174 1.00000
  F1 F 0.92389 0.86157 0.91480 1.00000
  F2 F 0.64755 0.59891 0.16761 1.00000
  F3 F 0.83532 0.89903 0.33606 1.00000
  F4 F 0.39430 0.34943 0.41717 1.00000
  F5 F 0.57978 0.64979 0.58628 1.00000
  F6 F 0.14310 0.09951 0.66615 1.00000
  F7 F 0.36656 0.41151 0.83269 1.00000
  F8 F 0.09299 0.14740 0.08488 1.00000

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