Zr9CoMo4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1005986 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr9CoMo4

MP-ID

mp-1005986

Elements

Sites

Density

7.3992

g/cm³

Volume

567.20

Å³

Cell a

8.8069

Cell b

8.8069

Cell c

8.4443

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.60	7.6270	14.5	(1,0,-1,0)
21.04	4.2221	1.9	(0,0,0,2)
25.63	3.4755	1.8	(2,0,-2,1)
31.02	2.8827	11.6	(3,-1,-2,0)
31.62	2.8300	11.7	(2,0,-2,2)
32.83	2.7281	2.6	(3,-1,-2,1)
33.95	2.6407	20.1	(1,0,-1,3)
35.30	2.5423	14.3	(3,0,-3,0)
36.92	2.4344	73.5	(3,0,-3,1)
37.79	2.3807	100.0	(3,-1,-2,2)
39.80	2.2647	45.1	(2,0,-2,3)
40.99	2.2017	19.8	(4,-2,-2,0)
41.46	2.1780	2.3	(3,0,-3,2)
42.84	2.1111	13.1	(0,0,0,4)
44.14	2.0520	6.1	(4,-1,-3,1)
44.53	2.0346	1.9	(1,0,-1,4)
45.01	2.0139	1.2	(3,-1,-2,3)
46.52	1.9522	2.7	(4,-2,-2,2)
47.78	1.9036	1.1	(2,-1,-1,4)
48.24	1.8867	1.3	(3,0,-3,3)
49.34	1.8470	2.8	(2,0,-2,4)
52.28	1.7498	1.1	(5,-2,-3,0)
52.67	1.7378	2.2	(4,0,-4,2)
54.24	1.6910	3.7	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-0.12511

eV/atom

Energy/atom

-9.22835

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.2284

eV/atom

Volume/atom

20.26

Å³

c/a Ratio

0.9588

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.643

Element Family

4d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

2.0193

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.845%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3769

smaller = more stable mixing

VEC

4.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.939

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacfqnq aaadbdal aaaduric

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1005986

Reference Citation

The crystal structure and related material properties of Zr9CoMo4 were obtained from the Materials Project database (MP-ID: mp-1005986, 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_Zr9CoMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80690212
_cell_length_b   8.80690212
_cell_length_c   8.44427900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9CoMo4
_chemical_formula_sum   'Zr18 Co2 Mo8'
_cell_volume   567.20433455
_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
  Zr  Zr0  1  0.54245700  0.08491400  0.25000000  1.0
  Zr  Zr1  1  0.45754300  0.91508600  0.75000000  1.0
  Zr  Zr2  1  0.91508600  0.45754300  0.25000000  1.0
  Zr  Zr3  1  0.54245700  0.45754300  0.25000000  1.0
  Zr  Zr4  1  0.45754300  0.54245700  0.75000000  1.0
  Zr  Zr5  1  0.08491400  0.54245700  0.75000000  1.0
  Zr  Zr6  1  0.20094000  0.40187900  0.05777700  1.0
  Zr  Zr7  1  0.79906000  0.59812100  0.55777700  1.0
  Zr  Zr8  1  0.59812100  0.79906000  0.05777700  1.0
  Zr  Zr9  1  0.20094000  0.79906000  0.05777700  1.0
  Zr  Zr10  1  0.79906000  0.20094000  0.55777700  1.0
  Zr  Zr11  1  0.40187900  0.20094000  0.55777700  1.0
  Zr  Zr12  1  0.79906000  0.59812100  0.94222300  1.0
  Zr  Zr13  1  0.79906000  0.20094000  0.94222300  1.0
  Zr  Zr14  1  0.40187900  0.20094000  0.94222300  1.0
  Zr  Zr15  1  0.59812100  0.79906000  0.44222300  1.0
  Zr  Zr16  1  0.20094000  0.79906000  0.44222300  1.0
  Zr  Zr17  1  0.20094000  0.40187900  0.44222300  1.0
  Co  Co18  1  0.33333300  0.66666700  0.25000000  1.0
  Co  Co19  1  0.66666700  0.33333300  0.75000000  1.0
  Mo  Mo20  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo21  1  0.00000000  0.00000000  0.50000000  1.0
  Mo  Mo22  1  0.88952200  0.77904500  0.25000000  1.0
  Mo  Mo23  1  0.11047800  0.22095500  0.75000000  1.0
  Mo  Mo24  1  0.22095500  0.11047800  0.25000000  1.0
  Mo  Mo25  1  0.88952200  0.11047800  0.25000000  1.0
  Mo  Mo26  1  0.11047800  0.88952200  0.75000000  1.0
  Mo  Mo27  1  0.77904500  0.88952200  0.75000000  1.0

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