Zr6VCo17P12

高熵材料 HEA

MP-ID: mp-3293425 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Zr6VCo17P12

MP-ID

mp-3293425

Elements

Sites

Density

7.4630

g/cm³

Volume

438.74

Å³

Cell a

3.6088

Cell b

10.2427

Cell c

11.8695

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
7.45	11.8695	1.0	(0,0,1)
26.18	3.4037	1.0	(1,1,0)
30.12	2.9674	4.9	(0,0,4)
30.20	2.9594	5.7	(0,3,2)
31.24	2.8629	4.3	(1,2,1)
31.39	2.8502	1.3	(0,1,4)
34.70	2.5849	5.6	(0,3,3)
34.77	2.5803	3.2	(1,1,3)
35.88	2.5031	2.2	(0,4,1)
37.03	2.4277	4.6	(1,3,1)
37.90	2.3739	2.0	(0,0,5)
38.05	2.3650	5.2	(1,2,3)
38.28	2.3512	3.9	(0,4,2)
38.95	2.3126	2.5	(0,1,5)
39.31	2.2920	37.4	(1,0,4)
39.37	2.2884	100.0	(1,3,2)
40.27	2.2397	4.3	(0,3,4)
40.32	2.2367	10.3	(1,1,4)
41.95	2.1538	9.4	(0,2,5)
42.03	2.1497	1.7	(0,4,3)
43.04	2.1014	7.8	(1,3,3)
43.25	2.0921	1.1	(1,2,4)
44.03	2.0568	3.2	(1,4,1)
44.90	2.0187	4.5	(0,5,1)

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Energy Properties

Formation Energy/atom

-0.94417

eV/atom

Energy/atom

-14.37737

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3774

eV/atom

Volume/atom

12.19

Å³

c/a Ratio

3.2890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6446

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010590

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

0.5728

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.277%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2901

smaller = more stable mixing

VEC

6.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.017

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjyf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293425

Reference Citation

The crystal structure and related material properties of Zr6VCo17P12 were obtained from the Materials Project database (MP-ID: mp-3293425, 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_Zr6VCo17P12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60880169
_cell_length_b   10.24269304
_cell_length_c   11.86947048
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6VCo17P12
_chemical_formula_sum   'Zr6 V1 Co17 P12'
_cell_volume   438.74130210
_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  0.00000000  0.50000000  0.52997912  1.0
  Zr  Zr1  1  0.50000000  0.00000000  0.47359068  1.0
  Zr  Zr2  1  0.50000000  0.82279804  0.20792611  1.0
  Zr  Zr3  1  0.50000000  0.17720196  0.20792611  1.0
  Zr  Zr4  1  0.00000000  0.67804955  0.79369041  1.0
  Zr  Zr5  1  0.00000000  0.32195045  0.79369041  1.0
  V  V6  1  0.50000000  0.50000000  0.15693274  1.0
  Co  Co7  1  0.00000000  0.00000000  0.83823328  1.0
  Co  Co8  1  0.50000000  0.50000000  0.70296957  1.0
  Co  Co9  1  0.00000000  0.00000000  0.29662137  1.0
  Co  Co10  1  0.00000000  0.50000000  0.98899956  1.0
  Co  Co11  1  0.50000000  0.00000000  0.01194955  1.0
  Co  Co12  1  0.50000000  0.33210981  0.99312872  1.0
  Co  Co13  1  0.50000000  0.66789019  0.99312872  1.0
  Co  Co14  1  0.00000000  0.16674986  0.00490517  1.0
  Co  Co15  1  0.00000000  0.83325014  0.00490517  1.0
  Co  Co16  1  0.50000000  0.29944740  0.43247792  1.0
  Co  Co17  1  0.50000000  0.70055260  0.43247792  1.0
  Co  Co18  1  0.00000000  0.20127630  0.56678470  1.0
  Co  Co19  1  0.00000000  0.79872370  0.56678470  1.0
  Co  Co20  1  0.50000000  0.87669932  0.70690300  1.0
  Co  Co21  1  0.50000000  0.12330068  0.70690300  1.0
  Co  Co22  1  0.00000000  0.62318362  0.29324104  1.0
  Co  Co23  1  0.00000000  0.37681638  0.29324104  1.0
  P  P24  1  0.50000000  0.50000000  0.87949788  1.0
  P  P25  1  0.00000000  0.00000000  0.11990987  1.0
  P  P26  1  0.50000000  0.50000000  0.35595975  1.0
  P  P27  1  0.00000000  0.00000000  0.64859245  1.0
  P  P28  1  0.50000000  0.31578321  0.61746444  1.0
  P  P29  1  0.50000000  0.68421679  0.61746444  1.0
  P  P30  1  0.00000000  0.18308918  0.38335213  1.0
  P  P31  1  0.00000000  0.81691082  0.38335213  1.0
  P  P32  1  0.50000000  0.84534336  0.88846792  1.0
  P  P33  1  0.50000000  0.15465664  0.88846792  1.0
  P  P34  1  0.00000000  0.65938226  0.11004353  1.0
  P  P35  1  0.00000000  0.34061774  0.11004353  1.0

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