Hf2Mn(P2O7)3

Alexandria ALEX

Alex-ID: agm020344196 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Hf2Mn(P2O7)3

Alex-ID

agm020344196

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

828.40

Å³

Cell a

6.5769

Cell b

8.0539

Cell c

16.8833

α angle

90.00

β angle

112.13

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf2Mn(P2O7)3

4.00 · 6.7%

2.00 · 3.3%

12.00 · 20.0%

42.00 · 70.0%

Energy & Stability

Energy above hull

0.0143

eV/atom

Formation energy

-2.9104

eV/atom

Corrected total energy

-505.9414

Raw total energy

-473.0835

Electronic Structure

Indirect band gap

1.3474

Direct band gap

1.3492

DOS at Fermi level

-0.0056

Total magnetisation

6.0481

μB

Additional Information

Prototype ID

AB2C6D21_0_spg14

Decomposition

Mn(PO3)3 MnO8 Mn2P4O13 HfP2O7

Computed at

2025-01-23 02:10:58

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: agm020344196).

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 agm020344196
data_agm020344196
_cell_length_a     6.57689
_cell_length_b     8.05386
_cell_length_c     16.88328
_cell_angle_alpha  90.00000
_cell_angle_beta   112.13236
_cell_angle_gamma  90.00000
_cell_volume       828.40111
_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
  Hf1 Hf 0.29509 0.51912 0.83325 1.00000
  Hf2 Hf 0.70491 0.48088 0.16675 1.00000
  Hf3 Hf 0.70491 0.01912 0.66675 1.00000
  Hf4 Hf 0.29509 0.98088 0.33325 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  P1 P 0.17280 0.10547 0.84581 1.00000
  P2 P 0.82720 0.89453 0.15419 1.00000
  P3 P 0.82720 0.60547 0.65419 1.00000
  P4 P 0.17280 0.39453 0.34581 1.00000
  P5 P 0.44459 0.40220 0.65886 1.00000
  P6 P 0.55541 0.59780 0.34114 1.00000
  P7 P 0.55541 0.90220 0.84114 1.00000
  P8 P 0.44459 0.09780 0.15886 1.00000
  P9 P 0.19784 0.62305 0.01508 1.00000
  P10 P 0.80216 0.37695 0.98492 1.00000
  P11 P 0.80216 0.12305 0.48492 1.00000
  P12 P 0.19784 0.87695 0.51508 1.00000
  O1 O 0.14431 0.70785 0.54432 1.00000
  O2 O 0.85569 0.29215 0.45568 1.00000
  O3 O 0.85569 0.20785 0.95568 1.00000
  O4 O 0.14431 0.79215 0.04432 1.00000
  O5 O 0.76996 0.12822 0.56945 1.00000
  O6 O 0.23004 0.87178 0.43055 1.00000
  O7 O 0.23004 0.62822 0.93055 1.00000
  O8 O 0.76996 0.37178 0.06945 1.00000
  O9 O 0.41660 0.05739 0.85284 1.00000
  O10 O 0.58340 0.94261 0.14716 1.00000
  O11 O 0.58340 0.55739 0.64716 1.00000
  O12 O 0.41660 0.44261 0.35284 1.00000
  O13 O 0.59325 0.25111 0.68119 1.00000
  O14 O 0.40675 0.74889 0.31881 1.00000
  O15 O 0.40675 0.75111 0.81881 1.00000
  O16 O 0.59325 0.24889 0.18119 1.00000
  O17 O 0.01756 0.06302 0.75485 1.00000
  O18 O 0.98244 0.93698 0.24515 1.00000
  O19 O 0.98244 0.56302 0.74515 1.00000
  O20 O 0.01756 0.43698 0.25485 1.00000
  O21 O 0.18775 0.29224 0.86128 1.00000
  O22 O 0.81225 0.70776 0.13872 1.00000
  O23 O 0.81225 0.79224 0.63872 1.00000
  O24 O 0.18775 0.20776 0.36128 1.00000
  O25 O 0.25265 0.37538 0.57312 1.00000
  O26 O 0.74735 0.62462 0.42688 1.00000
  O27 O 0.74735 0.87538 0.92688 1.00000
  O28 O 0.25265 0.12462 0.07312 1.00000
  O29 O 0.36950 0.44578 0.73103 1.00000
  O30 O 0.63050 0.55422 0.26897 1.00000
  O31 O 0.63050 0.94578 0.76897 1.00000
  O32 O 0.36950 0.05422 0.23103 1.00000
  O33 O 0.12552 0.00114 0.91278 1.00000
  O34 O 0.87448 0.99886 0.08722 1.00000
  O35 O 0.87448 0.50114 0.58722 1.00000
  O36 O 0.12552 0.49886 0.41278 1.00000
  O37 O 0.39319 0.54851 0.08718 1.00000
  O38 O 0.60681 0.45149 0.91282 1.00000
  O39 O 0.60681 0.04851 0.41282 1.00000
  O40 O 0.39319 0.95149 0.58718 1.00000
  O41 O 0.00000 0.00000 0.50000 1.00000
  O42 O 0.00000 0.50000 0.00000 1.00000

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