CrCu(PO4)2

高熵材料 HEA

MP-ID: mp-867746 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

CrCu(PO4)2

MP-ID

mp-867746

Elements

Sites

Density

3.4363

g/cm³

Volume

295.24

Å³

Cell a

10.1046

Cell b

5.9273

Cell c

4.9527

α Angle

89.98

β Angle

95.55

γ Angle

90.02

Space Group

P2_1/m

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
17.64	5.0286	56.4	(2,0,0)
19.27	4.6059	100.0	(1,0,-1)
20.82	4.2663	18.6	(1,0,1)
23.19	3.8353	2.1	(2,-1,0)
23.20	3.8338	2.2	(2,1,0)
23.47	3.7906	2.3	(0,1,1)
23.48	3.7895	2.3	(0,1,-1)
24.03	3.7038	29.9	(2,0,-1)
24.47	3.6377	2.8	(1,-1,-1)
24.48	3.6361	2.9	(1,1,-1)
25.73	3.4628	18.8	(1,1,1)
25.73	3.4624	18.8	(1,-1,1)
26.52	3.3614	9.4	(2,0,1)
26.59	3.3524	1.4	(3,0,0)
28.41	3.1417	11.7	(2,-1,-1)
28.42	3.1403	11.7	(2,1,-1)
30.16	2.9636	65.5	(0,2,0)
30.57	2.9240	8.9	(2,-1,1)
30.57	2.9239	8.9	(2,1,1)
30.77	2.9059	23.4	(3,0,-1)
33.76	2.6553	3.1	(3,0,1)
34.36	2.6097	4.3	(3,-1,-1)
34.38	2.6087	4.3	(3,1,-1)
35.14	2.5536	1.1	(2,-2,0)

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Energy Properties

Formation Energy/atom

-2.20799

eV/atom

Energy/atom

-7.55523

eV/atom

Energy above Hull

0.0375

eV/atom

Uncorrected Energy

-6.9307

eV/atom

Volume/atom

12.30

Å³

c/a Ratio

0.4901

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5648

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

12.4439

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.516%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6978

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.252

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadltwx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867746

Reference Citation

The crystal structure and related material properties of CrCu(PO4)2 were obtained from the Materials Project database (MP-ID: mp-867746, 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_CrCu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.10456619
_cell_length_b   5.92725920
_cell_length_c   4.95269319
_cell_angle_alpha   89.98007651
_cell_angle_beta   95.55016170
_cell_angle_gamma   90.02319289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu(PO4)2
_chemical_formula_sum   'Cr2 Cu2 P4 O16'
_cell_volume   295.23793553
_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
  Cr  Cr0  1  0.21192500  0.75008400  0.45789900  1.0
  Cr  Cr1  1  0.78812700  0.25018300  0.54207200  1.0
  Cu  Cu2  1  0.30451300  0.24967300  0.85390100  1.0
  Cu  Cu3  1  0.69546100  0.75006700  0.14598000  1.0
  P  P4  1  0.09765400  0.24998700  0.38927400  1.0
  P  P5  1  0.39298200  0.74980500  0.94519500  1.0
  P  P6  1  0.60697900  0.24999800  0.05482800  1.0
  P  P7  1  0.90234900  0.75017700  0.61071700  1.0
  O  O8  1  0.05428100  0.75027200  0.65906800  1.0
  O  O9  1  0.13112700  0.24970200  0.70558400  1.0
  O  O10  1  0.15953400  0.03695500  0.26800400  1.0
  O  O11  1  0.15940400  0.46341500  0.26822200  1.0
  O  O12  1  0.32071300  0.94350700  0.76393300  1.0
  O  O13  1  0.32053500  0.55609700  0.76427100  1.0
  O  O14  1  0.36951000  0.75006600  0.24112200  1.0
  O  O15  1  0.45804000  0.25001300  0.09594100  1.0
  O  O16  1  0.54191300  0.74983400  0.90398100  1.0
  O  O17  1  0.63043900  0.25001700  0.75893800  1.0
  O  O18  1  0.67922700  0.05625300  0.23593400  1.0
  O  O19  1  0.67933700  0.44373200  0.23580500  1.0
  O  O20  1  0.84067800  0.53685200  0.73201400  1.0
  O  O21  1  0.84059300  0.96322000  0.73205300  1.0
  O  O22  1  0.86888800  0.75020100  0.29449400  1.0
  O  O23  1  0.94579100  0.24989100  0.34077000  1.0

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