Zr6NbCo17P12

高熵材料 HEA

MP-ID: mp-3293546 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Zr6NbCo17P12

MP-ID

mp-3293546

Elements

Sites

Density

7.5388

g/cm³

Volume

443.57

Å³

Cell a

3.6165

Cell b

10.2787

Cell c

11.9327

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

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
7.41	11.9327	1.9	(0,0,1)
25.74	3.4610	1.1	(1,0,1)
27.19	3.2801	1.2	(1,1,1)
28.87	3.0927	1.8	(1,0,2)
29.95	2.9832	3.9	(0,0,4)
30.08	2.9712	7.2	(0,3,2)
31.16	2.8708	2.4	(1,2,1)
34.55	2.5959	5.5	(0,3,3)
34.64	2.5895	1.6	(1,1,3)
34.92	2.5697	1.2	(0,4,0)
35.74	2.5121	1.7	(0,4,1)
36.11	2.4873	1.3	(1,3,0)
36.92	2.4349	5.2	(1,3,1)
37.69	2.3865	2.3	(0,0,5)
37.91	2.3734	5.9	(1,2,3)
38.13	2.3601	3.5	(0,4,2)
38.73	2.3247	3.6	(0,1,5)
39.14	2.3013	40.0	(1,0,4)
39.24	2.2958	100.0	(1,3,2)
40.08	2.2499	5.4	(0,3,4)
40.15	2.2457	11.0	(1,1,4)
41.73	2.1645	7.9	(0,2,5)
41.85	2.1584	2.5	(0,4,3)
42.88	2.1089	9.1	(1,3,3)

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Energy Properties

Formation Energy/atom

-0.93630

eV/atom

Energy/atom

-14.66518

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6652

eV/atom

Volume/atom

12.32

Å³

c/a Ratio

3.2995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2693

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.472

Element Family

3d-TM

Solute Fraction

0.528

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3007

J/mol·K

Ω Parameter

0.5601

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.457%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2909

smaller = more stable mixing

VEC

6.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.777

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkcw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293546

Reference Citation

The crystal structure and related material properties of Zr6NbCo17P12 were obtained from the Materials Project database (MP-ID: mp-3293546, 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_Zr6NbCo17P12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61650260
_cell_length_b   10.27865555
_cell_length_c   11.93267036
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6NbCo17P12
_chemical_formula_sum   'Zr6 Nb1 Co17 P12'
_cell_volume   443.57058375
_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
  Zr  Zr0  1  0.75000000  0.25000000  0.46692715  1.0
  Zr  Zr1  1  0.25000000  0.75000000  0.52595561  1.0
  Zr  Zr2  1  0.25000000  0.92612300  0.79157346  1.0
  Zr  Zr3  1  0.25000000  0.57387700  0.79157346  1.0
  Zr  Zr4  1  0.75000000  0.07094504  0.20674912  1.0
  Zr  Zr5  1  0.75000000  0.42905496  0.20674912  1.0
  Nb  Nb6  1  0.25000000  0.25000000  0.84072510  1.0
  Co  Co7  1  0.75000000  0.75000000  0.16432832  1.0
  Co  Co8  1  0.25000000  0.25000000  0.29736455  1.0
  Co  Co9  1  0.75000000  0.75000000  0.70338250  1.0
  Co  Co10  1  0.75000000  0.25000000  0.01355960  1.0
  Co  Co11  1  0.25000000  0.75000000  0.98689848  1.0
  Co  Co12  1  0.25000000  0.41993744  0.01070394  1.0
  Co  Co13  1  0.25000000  0.08006256  0.01070394  1.0
  Co  Co14  1  0.75000000  0.58525716  0.99734645  1.0
  Co  Co15  1  0.75000000  0.91474284  0.99734645  1.0
  Co  Co16  1  0.25000000  0.45185486  0.56553639  1.0
  Co  Co17  1  0.25000000  0.04814514  0.56553639  1.0
  Co  Co18  1  0.75000000  0.54912166  0.43306706  1.0
  Co  Co19  1  0.75000000  0.95087834  0.43306706  1.0
  Co  Co20  1  0.25000000  0.87308395  0.29373392  1.0
  Co  Co21  1  0.25000000  0.62691605  0.29373392  1.0
  Co  Co22  1  0.75000000  0.12435826  0.70361323  1.0
  Co  Co23  1  0.75000000  0.37564174  0.70361323  1.0
  P  P24  1  0.25000000  0.25000000  0.12142762  1.0
  P  P25  1  0.75000000  0.75000000  0.88031087  1.0
  P  P26  1  0.25000000  0.25000000  0.63594714  1.0
  P  P27  1  0.75000000  0.75000000  0.35212643  1.0
  P  P28  1  0.25000000  0.43511370  0.38163192  1.0
  P  P29  1  0.25000000  0.06488630  0.38163192  1.0
  P  P30  1  0.75000000  0.56786693  0.61593049  1.0
  P  P31  1  0.75000000  0.93213307  0.61593049  1.0
  P  P32  1  0.25000000  0.90193250  0.11299767  1.0
  P  P33  1  0.25000000  0.59806750  0.11299767  1.0
  P  P34  1  0.75000000  0.08438013  0.89264017  1.0
  P  P35  1  0.75000000  0.41561987  0.89264017  1.0

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