BaCuP2O7

高熵材料 HEA

MP-ID: mp-8851 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

BaCuP2O7

MP-ID

mp-8851

Elements

Sites

Density

4.1453

g/cm³

Volume

300.29

Å³

Cell a

5.2771

Cell b

7.6675

Cell c

7.6807

α Angle

103.60

β Angle

91.67

γ Angle

95.40

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
11.87	7.4547	4.6	(0,0,1)
11.94	7.4120	1.2	(0,1,0)
14.70	6.0257	12.2	(0,1,-1)
16.90	5.2462	12.3	(1,0,0)
18.79	4.7218	10.9	(0,1,1)
19.69	4.5089	32.6	(1,-1,0)
21.22	4.1871	6.9	(1,0,1)
21.75	4.0865	10.4	(1,1,0)
22.00	4.0410	2.2	(1,-1,1)
22.94	3.8776	33.4	(1,1,-1)
23.87	3.7273	11.1	(0,0,2)
24.01	3.7060	100.0	(0,2,0)
24.02	3.7045	16.4	(0,1,-2)
24.07	3.6980	18.8	(1,-1,-1)
26.63	3.3474	22.7	(1,1,1)
28.00	3.1871	4.0	(1,-2,0)
28.48	3.1335	57.6	(1,-2,1)
28.63	3.1176	34.0	(1,0,-2)
29.28	3.0501	4.0	(0,1,2)
29.37	3.0413	34.7	(0,2,1)
29.51	3.0272	44.3	(1,1,-2)
29.53	3.0250	4.5	(1,-1,2)
29.65	3.0129	13.7	(0,2,-2)
30.14	2.9652	73.9	(1,0,2)

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Energy Properties

Formation Energy/atom

-2.64801

eV/atom

Energy/atom

-7.32846

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.8913

eV/atom

Volume/atom

13.65

Å³

c/a Ratio

1.4555

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0336

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5930

J/mol·K

Ω Parameter

2.8494

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.448%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8555

smaller = more stable mixing

VEC

4.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.926

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7456

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadnktz aaadtgbz aaadzclh aaaesksm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8851

Reference Citation

The crystal structure and related material properties of BaCuP2O7 were obtained from the Materials Project database (MP-ID: mp-8851, 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

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Raw CIF Data

# generated using pymatgen
data_BaCuP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27706500
_cell_length_b   7.66752926
_cell_length_c   7.68067007
_cell_angle_alpha   103.60480774
_cell_angle_beta   91.67171063
_cell_angle_gamma   95.40162692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuP2O7
_chemical_formula_sum   'Ba2 Cu2 P4 O14'
_cell_volume   300.29117195
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.19322100  0.77687600  0.92891400  1.0
  Ba  Ba1  1  0.80677900  0.22312400  0.07108600  1.0
  Cu  Cu2  1  0.81969100  0.35601900  0.59696600  1.0
  Cu  Cu3  1  0.18030900  0.64398100  0.40303400  1.0
  P  P4  1  0.71316400  0.80814100  0.60035800  1.0
  P  P5  1  0.28683600  0.19185900  0.39964200  1.0
  P  P6  1  0.68899500  0.73380900  0.21953100  1.0
  P  P7  1  0.31100500  0.26619100  0.78046900  1.0
  O  O8  1  0.90729800  0.66415600  0.58425000  1.0
  O  O9  1  0.09270200  0.33584400  0.41575000  1.0
  O  O10  1  0.78699600  0.96763300  0.75482400  1.0
  O  O11  1  0.21300400  0.03236700  0.24517600  1.0
  O  O12  1  0.43672700  0.72246100  0.60445400  1.0
  O  O13  1  0.56327300  0.27753900  0.39554600  1.0
  O  O14  1  0.72842700  0.87572600  0.41434400  1.0
  O  O15  1  0.27157300  0.12427400  0.58565600  1.0
  O  O16  1  0.57401300  0.37564200  0.78835000  1.0
  O  O17  1  0.42598700  0.62435800  0.21165000  1.0
  O  O18  1  0.29872600  0.15778900  0.92282300  1.0
  O  O19  1  0.70127400  0.84221100  0.07717700  1.0
  O  O20  1  0.09029700  0.38872100  0.79505800  1.0
  O  O21  1  0.90970300  0.61127900  0.20494200  1.0

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