Nb5Cr(Co3P2)6

高熵材料 HEA

MP-ID: mp-3293674 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nb5Cr(Co3P2)6

MP-ID

mp-3293674

Elements

Sites

Density

7.7440

g/cm³

Volume

417.93

Å³

Cell a

11.6420

Cell b

11.6420

Cell c

3.5596

α Angle

90.00

β Angle

90.00

γ Angle

119.97

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
26.56	3.3566	1.1	(1,0,-1,1)
29.41	3.0371	1.6	(1,1,-2,1)
29.41	3.0368	3.3	(2,-1,-1,1)
30.71	2.9116	3.9	(2,2,-4,0)
30.72	2.9105	4.2	(4,-2,-2,0)
30.72	2.9105	4.2	(2,-4,2,0)
31.99	2.7973	1.9	(3,1,-4,0)
32.00	2.7967	1.6	(4,-1,-3,0)
32.01	2.7960	1.6	(4,-3,-1,0)
34.47	2.6017	1.7	(2,1,-3,1)
34.48	2.6014	1.5	(3,-1,-2,1)
34.48	2.6012	1.7	(3,-2,-1,1)
36.77	2.4440	7.4	(3,0,-3,1)
36.78	2.4435	3.5	(3,-3,0,1)
38.92	2.3139	2.9	(3,2,-5,0)
38.94	2.3132	1.5	(5,-2,-3,0)
38.94	2.3132	1.5	(2,-5,3,0)
38.94	2.3129	3.1	(5,-3,-2,0)
40.01	2.2537	51.1	(2,2,-4,1)
40.02	2.2532	100.0	(4,-2,-2,1)
41.01	2.2009	7.0	(4,1,-5,0)
41.02	2.2005	3.4	(5,-1,-4,0)
41.02	2.2005	3.4	(1,-5,4,0)
41.03	2.1999	7.1	(5,-4,-1,0)

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Energy Properties

Formation Energy/atom

-0.66394

eV/atom

Energy/atom

-14.13574

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.1357

eV/atom

Volume/atom

11.61

Å³

c/a Ratio

0.3058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0203

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0865

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0331

J/mol·K

Ω Parameter

2.8659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.358%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2021

smaller = more stable mixing

VEC

7.028

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.514

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7837

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkhu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293674

Reference Citation

The crystal structure and related material properties of Nb5Cr(Co3P2)6 were obtained from the Materials Project database (MP-ID: mp-3293674, 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_Nb5Cr(Co3P2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.64201960
_cell_length_b   11.64201848
_cell_length_c   3.55959521
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.97426553
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Cr(Co3P2)6
_chemical_formula_sum   'Nb5 Cr1 Co18 P12'
_cell_volume   417.92698818
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.66746814  0.33451942  0.00000000  1.0
  Nb  Nb1  1  0.33451942  0.66746814  0.00000000  1.0
  Nb  Nb2  1  0.17838020  0.17838020  0.50000000  1.0
  Nb  Nb3  1  0.82023955  0.00023395  0.50000000  1.0
  Nb  Nb4  1  0.00023395  0.82023955  0.50000000  1.0
  Cr  Cr5  1  0.55561958  0.55561958  0.00000000  1.0
  Co  Co6  1  0.44804907  0.00034415  0.00000000  1.0
  Co  Co7  1  0.00034415  0.44804907  0.00000000  1.0
  Co  Co8  1  0.81961187  0.19665716  0.00000000  1.0
  Co  Co9  1  0.80661092  0.62348504  0.00000000  1.0
  Co  Co10  1  0.37587841  0.17958979  0.00000000  1.0
  Co  Co11  1  0.19665716  0.81961187  0.00000000  1.0
  Co  Co12  1  0.62348504  0.80661092  0.00000000  1.0
  Co  Co13  1  0.17958979  0.37587841  0.00000000  1.0
  Co  Co14  1  0.64089896  0.12550443  0.50000000  1.0
  Co  Co15  1  0.87565765  0.51590165  0.50000000  1.0
  Co  Co16  1  0.48300262  0.35514483  0.50000000  1.0
  Co  Co17  1  0.12550443  0.64089896  0.50000000  1.0
  Co  Co18  1  0.51590165  0.87565765  0.50000000  1.0
  Co  Co19  1  0.35514483  0.48300262  0.50000000  1.0
  Co  Co20  1  0.71947057  0.71947057  0.50000000  1.0
  Co  Co21  1  0.28254725  0.00036303  0.50000000  1.0
  Co  Co22  1  0.00036303  0.28254725  0.50000000  1.0
  Co  Co23  1  0.00007274  0.00007274  0.00000000  1.0
  P  P24  1  0.35670642  0.35670642  0.00000000  1.0
  P  P25  1  0.63980903  0.00133416  0.00000000  1.0
  P  P26  1  0.00133416  0.63980903  0.00000000  1.0
  P  P27  1  0.83113985  0.31435777  0.50000000  1.0
  P  P28  1  0.68546498  0.51707426  0.50000000  1.0
  P  P29  1  0.48291454  0.16807588  0.50000000  1.0
  P  P30  1  0.31435777  0.83113985  0.50000000  1.0
  P  P31  1  0.51707426  0.68546498  0.50000000  1.0
  P  P32  1  0.16807588  0.48291454  0.50000000  1.0
  P  P33  1  0.82233813  0.82233813  0.00000000  1.0
  P  P34  1  0.17668130  0.99885371  0.00000000  1.0
  P  P35  1  0.99885371  0.17668130  0.00000000  1.0

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