Cu3Mo2O9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-639719 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Cu3Mo2O9

MP-ID

mp-639719

Elements

Sites

Density

4.4086

g/cm³

Volume

793.27

Å³

Cell a

6.9148

Cell b

7.7378

Cell c

14.8260

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
11.94	7.4130	42.9	(0,0,2)
12.91	6.8598	12.2	(0,1,1)
16.56	5.3529	1.5	(0,1,2)
21.33	4.1650	19.8	(0,1,3)
22.11	4.0207	12.2	(1,0,3)
22.99	3.8689	57.0	(0,2,0)
23.77	3.7436	40.0	(0,2,1)
24.01	3.7065	31.8	(0,0,4)
24.96	3.5678	68.1	(1,1,3)
25.77	3.4574	96.8	(2,0,0)
25.98	3.4299	21.9	(0,2,2)
26.40	3.3764	50.1	(1,2,0)
26.67	3.3428	100.0	(0,1,4)
27.09	3.2921	9.8	(1,2,1)
28.49	3.1334	17.2	(2,0,2)
28.92	3.0874	62.5	(2,1,1)
29.06	3.0727	5.8	(1,2,2)
29.32	3.0464	33.5	(0,2,3)
32.33	2.7689	29.4	(0,1,5)
32.86	2.7252	3.2	(1,0,5)
33.48	2.6765	25.6	(0,2,4)
33.69	2.6603	2.3	(2,1,3)
34.80	2.5780	67.1	(2,2,0)
35.32	2.5411	14.9	(0,3,1)

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Energy Properties

Formation Energy/atom

-1.47169

eV/atom

Energy/atom

-7.08030

eV/atom

Energy above Hull

0.0322

eV/atom

Uncorrected Energy

-6.1812

eV/atom

Volume/atom

14.17

Å³

c/a Ratio

2.1441

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

2.3590

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6923

smaller = more stable mixing

VEC

5.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbayf aaaedixw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639719

Reference Citation

The crystal structure and related material properties of Cu3Mo2O9 were obtained from the Materials Project database (MP-ID: mp-639719, 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_Cu3Mo2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91477900
_cell_length_b   7.73783300
_cell_length_c   14.82603000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Mo2O9
_chemical_formula_sum   'Cu12 Mo8 O36'
_cell_volume   793.27274168
_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
  Cu  Cu0  1  0.25000000  0.70405100  0.93575500  1.0
  Cu  Cu1  1  0.25000000  0.83582600  0.14335300  1.0
  Cu  Cu2  1  0.75000000  0.79594900  0.43575500  1.0
  Cu  Cu3  1  0.25000000  0.20405100  0.56424500  1.0
  Cu  Cu4  1  0.25000000  0.33582600  0.35664700  1.0
  Cu  Cu5  1  0.75000000  0.29594900  0.06424500  1.0
  Cu  Cu6  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu7  1  0.75000000  0.16417400  0.85664700  1.0
  Cu  Cu8  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu9  1  0.75000000  0.66417400  0.64335300  1.0
  Cu  Cu10  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu11  1  0.00000000  0.50000000  0.50000000  1.0
  Mo  Mo12  1  0.25000000  0.26453200  0.83101400  1.0
  Mo  Mo13  1  0.25000000  0.84183000  0.38740600  1.0
  Mo  Mo14  1  0.75000000  0.23546800  0.33101400  1.0
  Mo  Mo15  1  0.25000000  0.34183000  0.11259400  1.0
  Mo  Mo16  1  0.75000000  0.15817000  0.61259400  1.0
  Mo  Mo17  1  0.75000000  0.73546800  0.16898600  1.0
  Mo  Mo18  1  0.75000000  0.65817000  0.88740600  1.0
  Mo  Mo19  1  0.25000000  0.76453200  0.66898600  1.0
  O  O20  1  0.53437200  0.75405800  0.94008900  1.0
  O  O21  1  0.75000000  0.20835200  0.73007600  1.0
  O  O22  1  0.25000000  0.80388000  0.78533300  1.0
  O  O23  1  0.75000000  0.58730700  0.51659800  1.0
  O  O24  1  0.53463500  0.86051500  0.13663700  1.0
  O  O25  1  0.96536500  0.36051500  0.36336300  1.0
  O  O26  1  0.46562800  0.24594200  0.05991100  1.0
  O  O27  1  0.25000000  0.29164800  0.23007600  1.0
  O  O28  1  0.53463500  0.36051500  0.36336300  1.0
  O  O29  1  0.75000000  0.03080600  0.38921000  1.0
  O  O30  1  0.25000000  0.06683400  0.40380800  1.0
  O  O31  1  0.75000000  0.19612000  0.21466700  1.0
  O  O32  1  0.25000000  0.46919400  0.88921000  1.0
  O  O33  1  0.25000000  0.79164800  0.26992400  1.0
  O  O34  1  0.75000000  0.08730700  0.98340200  1.0
  O  O35  1  0.25000000  0.41269300  0.48340200  1.0
  O  O36  1  0.25000000  0.91269300  0.01659800  1.0
  O  O37  1  0.25000000  0.96919400  0.61079000  1.0
  O  O38  1  0.46536500  0.63948500  0.63663700  1.0
  O  O39  1  0.25000000  0.30388000  0.71466700  1.0
  O  O40  1  0.75000000  0.53080600  0.11079000  1.0
  O  O41  1  0.03463500  0.63948500  0.63663700  1.0
  O  O42  1  0.96562800  0.75405800  0.94008900  1.0
  O  O43  1  0.03463500  0.13948500  0.86336300  1.0
  O  O44  1  0.75000000  0.69612000  0.28533300  1.0
  O  O45  1  0.03437200  0.24594200  0.05991100  1.0
  O  O46  1  0.03437200  0.74594200  0.44008900  1.0
  O  O47  1  0.96562800  0.25405800  0.55991100  1.0
  O  O48  1  0.96536500  0.86051500  0.13663700  1.0
  O  O49  1  0.25000000  0.56683400  0.09619200  1.0
  O  O50  1  0.75000000  0.70835200  0.76992400  1.0
  O  O51  1  0.75000000  0.43316600  0.90380800  1.0
  O  O52  1  0.46562800  0.74594200  0.44008900  1.0
  O  O53  1  0.75000000  0.93316600  0.59619200  1.0
  O  O54  1  0.53437200  0.25405800  0.55991100  1.0
  O  O55  1  0.46536500  0.13948500  0.86336300  1.0

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