BiP2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672945 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

BiP2O7

MP-ID

mp-672945

Elements

Sites

Density

4.5078

g/cm³

Volume

564.23

Å³

Cell a

8.6723

Cell b

5.2397

Cell c

13.4280

α Angle

67.62

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.27	6.2085	100.0	(0,0,2)
17.57	5.0482	22.4	(1,0,2)
18.31	4.8452	43.9	(0,1,0)
18.45	4.8096	28.1	(0,1,2)
19.80	4.4845	2.5	(1,1,1)
20.48	4.3362	42.6	(2,0,0)
21.00	4.2298	4.4	(1,1,0)
21.12	4.2060	23.6	(1,1,2)
21.71	4.0937	22.2	(2,0,1)
23.82	3.7354	2.1	(1,0,3)
24.38	3.6507	14.4	(1,1,-1)
24.59	3.6202	1.7	(1,1,3)
25.05	3.5550	17.7	(2,0,2)
26.69	3.3405	14.8	(2,1,1)
27.32	3.2642	13.5	(0,1,-2)
27.60	3.2317	38.2	(0,1,4)
27.61	3.2312	51.5	(2,1,0)
27.70	3.2205	39.5	(2,1,2)
28.76	3.1042	21.1	(0,0,4)
29.23	3.0550	31.7	(1,1,-2)
29.50	3.0283	1.3	(1,1,4)
29.84	2.9940	6.2	(2,0,3)
30.30	2.9498	11.7	(2,1,-1)
30.47	2.9337	15.1	(2,1,3)

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Energy Properties

Formation Energy/atom

-2.25661

eV/atom

Energy/atom

-7.19228

eV/atom

Energy above Hull

0.0922

eV/atom

Uncorrected Energy

-6.7114

eV/atom

Volume/atom

14.11

Å³

c/a Ratio

1.5484

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0077

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.700

Element Family

Metalloid-Nonmetal

Solute Fraction

0.300

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

0.4942

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.458%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6004

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.108

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.598

Family

Interstitial Alloy

Matrix Element

O · 0.700

Related Tasks

Related computation task IDs (2)

aaabqplw aaaedejn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672945

Reference Citation

The crystal structure and related material properties of BiP2O7 were obtained from the Materials Project database (MP-ID: mp-672945, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_BiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67233300
_cell_length_b   5.23969500
_cell_length_c   13.42797310
_cell_angle_alpha   67.62447539
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiP2O7
_chemical_formula_sum   'Bi4 P8 O28'
_cell_volume   564.23156085
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Bi  Bi0  1  0.70016700  0.58063100  0.22827400  1.0
  Bi  Bi1  1  0.79983300  0.58063100  0.72827400  1.0
  Bi  Bi2  1  0.20016700  0.41936900  0.27172600  1.0
  Bi  Bi3  1  0.29983300  0.41936900  0.77172600  1.0
  P  P4  1  0.46173700  0.89452000  0.33522000  1.0
  P  P5  1  0.28721300  0.70645100  0.97922100  1.0
  P  P6  1  0.71278700  0.29354900  0.02077900  1.0
  P  P7  1  0.21278700  0.70645100  0.47922100  1.0
  P  P8  1  0.96173700  0.10548000  0.16478000  1.0
  P  P9  1  0.03826300  0.89452000  0.83522000  1.0
  P  P10  1  0.78721300  0.29354900  0.52077900  1.0
  P  P11  1  0.53826300  0.10548000  0.66478000  1.0
  O  O12  1  0.12482400  0.75685400  0.77067200  1.0
  O  O13  1  0.87517600  0.24314600  0.22932800  1.0
  O  O14  1  0.31203800  0.64705900  0.09757200  1.0
  O  O15  1  0.37251700  0.96422800  0.90358200  1.0
  O  O16  1  0.16940400  0.46070500  0.44885600  1.0
  O  O17  1  0.06647800  0.21221800  0.79485000  1.0
  O  O18  1  0.39733100  0.76816200  0.45795400  1.0
  O  O19  1  0.12748300  0.96422800  0.40358200  1.0
  O  O20  1  0.93352200  0.78778200  0.20515000  1.0
  O  O21  1  0.36595900  0.16472200  0.66151500  1.0
  O  O22  1  0.60266900  0.23183800  0.54204600  1.0
  O  O23  1  0.10266900  0.76816200  0.95795400  1.0
  O  O24  1  0.13404100  0.16472200  0.16151500  1.0
  O  O25  1  0.87251700  0.03577200  0.59641800  1.0
  O  O26  1  0.89733100  0.23183800  0.04204600  1.0
  O  O27  1  0.33059600  0.46070500  0.94885600  1.0
  O  O28  1  0.66940400  0.53929500  0.05114400  1.0
  O  O29  1  0.62748300  0.03577200  0.09641800  1.0
  O  O30  1  0.43352200  0.21221800  0.29485000  1.0
  O  O31  1  0.63404100  0.83527800  0.33848500  1.0
  O  O32  1  0.83059600  0.53929500  0.55114400  1.0
  O  O33  1  0.81203800  0.35294100  0.40242800  1.0
  O  O34  1  0.18796200  0.64705900  0.59757200  1.0
  O  O35  1  0.86595900  0.83527800  0.83848500  1.0
  O  O36  1  0.68796200  0.35294100  0.90242800  1.0
  O  O37  1  0.37517600  0.75685400  0.27067200  1.0
  O  O38  1  0.56647800  0.78778200  0.70515000  1.0
  O  O39  1  0.62482400  0.24314600  0.72932800  1.0

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