Cu3Mo2O9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-649957 · Space group: Pna2_1 (#33)

Materials Project API

Basic Information

Formula

Cu3Mo2O9

MP-ID

mp-649957

Elements

Sites

Density

4.3944

g/cm³

Volume

795.82

Å³

Cell a

6.8910

Cell b

7.7607

Cell c

14.8812

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pna2_1

Point Group

mm2

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
11.89	7.4406	49.6	(0,0,2)
12.87	6.8811	12.2	(0,1,1)
16.51	5.3709	2.4	(0,1,2)
18.22	4.8692	1.0	(1,1,1)
21.26	4.1796	21.9	(0,1,3)
22.08	4.0258	10.4	(1,0,3)
22.92	3.8803	55.9	(0,2,0)
23.70	3.7548	48.0	(0,2,1)
23.92	3.7203	38.8	(0,0,4)
24.92	3.5736	74.3	(1,1,3)
25.86	3.4455	100.0	(2,0,0)
25.90	3.4406	22.3	(0,2,2)
26.36	3.3811	52.8	(1,2,0)
26.57	3.3548	95.1	(0,1,4)
27.04	3.2971	12.7	(1,2,1)
28.55	3.1265	17.1	(2,0,2)
28.98	3.0809	65.9	(2,1,1)
29.01	3.0782	6.1	(1,2,2)
29.22	3.0563	36.1	(0,2,3)
32.21	2.7789	29.9	(0,1,5)
32.78	2.7323	3.4	(1,0,5)
33.37	2.6854	29.1	(0,2,4)
33.71	2.6586	2.2	(2,1,3)
34.82	2.5764	67.1	(2,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.47736

eV/atom

Energy/atom

-7.08597

eV/atom

Energy above Hull

0.0265

eV/atom

Uncorrected Energy

-6.1869

eV/atom

Volume/atom

14.21

Å³

c/a Ratio

2.1595

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0732

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006370

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 (1)

aaaedwxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-649957

Reference Citation

The crystal structure and related material properties of Cu3Mo2O9 were obtained from the Materials Project database (MP-ID: mp-649957, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Cu3Mo2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89095100
_cell_length_b   7.76066500
_cell_length_c   14.88120600
_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   795.82252507
_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  0.00202200  0.16288100  0.14148900  1.0
  Cu  Cu1  1  0.99680600  0.29696000  0.93494800  1.0
  Cu  Cu2  1  0.74409700  0.50331000  0.49801400  1.0
  Cu  Cu3  1  0.74409700  0.00331000  0.00198600  1.0
  Cu  Cu4  1  0.99680600  0.79696000  0.56505200  1.0
  Cu  Cu5  1  0.50202300  0.83711900  0.85851100  1.0
  Cu  Cu6  1  0.24409700  0.99669000  0.99801400  1.0
  Cu  Cu7  1  0.49680600  0.20304000  0.43494800  1.0
  Cu  Cu8  1  0.00202200  0.66288100  0.35851100  1.0
  Cu  Cu9  1  0.50202300  0.33711900  0.64148900  1.0
  Cu  Cu10  1  0.24409700  0.49669000  0.50198600  1.0
  Cu  Cu11  1  0.49680600  0.70304000  0.06505200  1.0
  Mo  Mo12  1  0.49583500  0.26197400  0.16585900  1.0
  Mo  Mo13  1  0.99583500  0.23802600  0.66585900  1.0
  Mo  Mo14  1  0.49573400  0.84615600  0.61408100  1.0
  Mo  Mo15  1  0.49583500  0.76197400  0.33414100  1.0
  Mo  Mo16  1  0.49573400  0.34615600  0.88591900  1.0
  Mo  Mo17  1  0.99583500  0.73802600  0.83414100  1.0
  Mo  Mo18  1  0.99573400  0.65384400  0.11408100  1.0
  Mo  Mo19  1  0.99573400  0.15384400  0.38591900  1.0
  O  O20  1  0.99202800  0.03272800  0.60963800  1.0
  O  O21  1  0.48895700  0.06936100  0.59451700  1.0
  O  O22  1  0.78499000  0.36754000  0.63083200  1.0
  O  O23  1  0.49596100  0.41114200  0.51455900  1.0
  O  O24  1  0.48919600  0.29789700  0.28143900  1.0
  O  O25  1  0.98919600  0.20210300  0.78143900  1.0
  O  O26  1  0.98895700  0.93063900  0.40548300  1.0
  O  O27  1  0.98895700  0.43063900  0.09451700  1.0
  O  O28  1  0.99596100  0.58885800  0.48544100  1.0
  O  O29  1  0.71559200  0.14230200  0.13401600  1.0
  O  O30  1  0.78067600  0.25478000  0.43617900  1.0
  O  O31  1  0.00229700  0.19524900  0.26820500  1.0
  O  O32  1  0.78499000  0.86754000  0.86916800  1.0
  O  O33  1  0.21180800  0.74841100  0.06206800  1.0
  O  O34  1  0.28499000  0.13246000  0.13083200  1.0
  O  O35  1  0.98919600  0.70210300  0.71856100  1.0
  O  O36  1  0.21559200  0.85769800  0.86598400  1.0
  O  O37  1  0.49596100  0.91114200  0.98544100  1.0
  O  O38  1  0.71180800  0.25158900  0.93793200  1.0
  O  O39  1  0.50229700  0.30475100  0.76820500  1.0
  O  O40  1  0.49202800  0.96727200  0.39036200  1.0
  O  O41  1  0.99202800  0.53272800  0.89036200  1.0
  O  O42  1  0.99596100  0.08885800  0.01455900  1.0
  O  O43  1  0.49202800  0.46727200  0.10963800  1.0
  O  O44  1  0.50229700  0.80475100  0.73179500  1.0
  O  O45  1  0.78067600  0.75478000  0.06382100  1.0
  O  O46  1  0.48895700  0.56936100  0.90548300  1.0
  O  O47  1  0.28067600  0.74522000  0.56382100  1.0
  O  O48  1  0.71180800  0.75158900  0.56206800  1.0
  O  O49  1  0.28499000  0.63246000  0.36916800  1.0
  O  O50  1  0.21559200  0.35769800  0.63401600  1.0
  O  O51  1  0.21180800  0.24841100  0.43793200  1.0
  O  O52  1  0.28067600  0.24522000  0.93617900  1.0
  O  O53  1  0.71559200  0.64230200  0.36598400  1.0
  O  O54  1  0.00229700  0.69524900  0.23179500  1.0
  O  O55  1  0.48919600  0.79789700  0.21856100  1.0

Get direct link