CoPNO5

高熵材料 HEA

MP-ID: mp-817993 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

CoPNO5

MP-ID

mp-817993

Elements

Sites

Density

2.7516

g/cm³

Volume

221.98

Å³

Cell a

4.6952

Cell b

5.4603

Cell c

8.6584

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

Point Group

mm2

Crystal System

Orthorhombic

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
10.22	8.6584	100.0	(0,0,1)
19.22	4.6186	6.8	(0,1,1)
20.52	4.3292	3.3	(0,0,2)
21.53	4.1274	14.1	(1,0,1)
25.01	3.5600	4.7	(1,1,0)
27.08	3.2926	12.4	(1,1,1)
28.04	3.1828	1.3	(1,0,2)
32.56	2.7497	23.5	(1,1,2)
32.80	2.7301	11.1	(0,2,0)
34.44	2.6038	2.1	(0,2,1)
35.17	2.5516	1.0	(0,1,3)
36.55	2.4588	2.2	(1,0,3)
38.34	2.3476	1.7	(2,0,0)
39.58	2.2771	4.2	(1,2,1)
40.22	2.2419	6.3	(1,1,3)
43.23	2.0928	1.7	(2,1,1)
43.68	2.0722	5.1	(1,2,2)
43.87	2.0637	1.7	(2,0,2)
49.27	1.8495	3.4	(1,1,4)
50.09	1.8212	2.5	(2,0,3)
51.33	1.7800	2.9	(2,2,0)
52.48	1.7436	3.9	(2,2,1)
53.00	1.7276	1.2	(2,1,3)
55.15	1.6654	1.8	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.70199

eV/atom

Energy/atom

-6.40536

eV/atom

Energy above Hull

1.0382

eV/atom

Uncorrected Energy

-5.7712

eV/atom

Volume/atom

13.87

Å³

c/a Ratio

1.8441

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9942

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.045020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

2.0561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5988

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuxud aaadxtnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-817993

Reference Citation

The crystal structure and related material properties of CoPNO5 were obtained from the Materials Project database (MP-ID: mp-817993, 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_CoPNO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69523600
_cell_length_b   5.46024900
_cell_length_c   8.65836700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPNO5
_chemical_formula_sum   'Co2 P2 N2 O10'
_cell_volume   221.97591998
_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
  Co  Co0  1  0.04846100  0.50000000  0.01990700  1.0
  Co  Co1  1  0.54846100  0.00000000  0.98009300  1.0
  P  P2  1  0.61040100  0.50000000  0.80694700  1.0
  P  P3  1  0.11040100  0.00000000  0.19305300  1.0
  N  N4  1  0.16031600  0.50000000  0.44858300  1.0
  N  N5  1  0.66031600  0.00000000  0.55141700  1.0
  O  O6  1  0.29119300  0.50000000  0.84299400  1.0
  O  O7  1  0.79119300  0.00000000  0.15700600  1.0
  O  O8  1  0.67050300  0.50000000  0.63405500  1.0
  O  O9  1  0.17050300  0.00000000  0.36594500  1.0
  O  O10  1  0.76930900  0.71955100  0.89252600  1.0
  O  O11  1  0.76930900  0.28044900  0.89252600  1.0
  O  O12  1  0.26930900  0.78044900  0.10747400  1.0
  O  O13  1  0.26930900  0.21955100  0.10747400  1.0
  O  O14  1  0.83450900  0.50000000  0.16788800  1.0
  O  O15  1  0.33450900  0.00000000  0.83211200  1.0

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