ZrCoP

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-8418 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ZrCoP

MP-ID

mp-8418

Elements

Sites

Density

7.2751

g/cm³

Volume

165.37

Å³

Cell a

3.6828

Cell b

6.3183

Cell c

7.1071

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
25.06	3.5535	1.2	(0,0,2)
27.27	3.2699	21.1	(1,0,1)
28.25	3.1591	14.7	(0,2,0)
30.79	2.9040	4.7	(1,1,1)
37.51	2.3978	26.4	(1,2,0)
37.96	2.3704	100.0	(1,1,2)
38.12	2.3610	26.1	(0,2,2)
39.67	2.2720	95.6	(1,2,1)
40.67	2.2182	41.8	(0,1,3)
44.89	2.0193	27.1	(0,3,1)
45.53	1.9924	36.4	(1,0,3)
45.64	1.9876	4.7	(1,2,2)
47.87	1.9002	9.5	(1,1,3)
48.00	1.8953	7.1	(0,2,3)
49.50	1.8414	38.1	(2,0,0)
50.36	1.8118	10.5	(0,3,2)
51.43	1.7768	1.1	(0,0,4)
51.62	1.7706	5.7	(1,3,1)
53.58	1.7104	1.2	(0,1,4)
57.97	1.5909	4.0	(2,2,0)
58.43	1.5796	1.7	(0,4,0)
58.65	1.5740	6.3	(0,3,3)
59.60	1.5513	6.7	(1,1,4)
60.00	1.5420	1.2	(0,4,1)

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Energy Properties

Formation Energy/atom

-1.14184

eV/atom

Energy/atom

-8.17404

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1404

eV/atom

Volume/atom

13.78

Å³

c/a Ratio

1.9298

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

199.308

GPa

G_VRH

115.332

GPa

Young's Modulus E

290.049

GPa

Poisson Ratio ν

0.257

Pugh Ratio K/G

1.728

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.125

Lame λ

122.420

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3020

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.911%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3556

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.470

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmxji aaadstgi aaaekorq aaaeresg aaafojkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8418

Reference Citation

The crystal structure and related material properties of ZrCoP were obtained from the Materials Project database (MP-ID: mp-8418, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ZrCoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68277707
_cell_length_b   6.31827727
_cell_length_c   7.10707519
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCoP
_chemical_formula_sum   'Zr4 Co4 P4'
_cell_volume   165.37315846
_cell_formula_units_Z   4
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  0.25000000  0.51750724  0.31574419  1.0
  Zr  Zr1  1  0.25000000  0.01750724  0.18425581  1.0
  Zr  Zr2  1  0.75000000  0.98249276  0.81574419  1.0
  Zr  Zr3  1  0.75000000  0.48249276  0.68425581  1.0
  Co  Co4  1  0.75000000  0.36294220  0.06056608  1.0
  Co  Co5  1  0.25000000  0.13705780  0.56056608  1.0
  Co  Co6  1  0.75000000  0.86294220  0.43943392  1.0
  Co  Co7  1  0.25000000  0.63705780  0.93943392  1.0
  P  P8  1  0.25000000  0.77604043  0.61126356  1.0
  P  P9  1  0.25000000  0.27604043  0.88873644  1.0
  P  P10  1  0.75000000  0.22395957  0.38873644  1.0
  P  P11  1  0.75000000  0.72395957  0.11126356  1.0

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