Ca(MoO2)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1045490 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ca(MoO2)4

MP-ID

mp-1045490

Elements

Sites

Density

5.5022

g/cm³

Volume

166.54

Å³

Cell a

3.2939

Cell b

7.2064

Cell c

7.3091

α Angle

87.36

β Angle

78.04

γ Angle

78.88

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.38	7.1504	38.0	(0,0,1)
12.52	7.0709	39.3	(0,1,0)
17.58	5.0440	57.9	(0,1,1)
17.70	5.0117	63.6	(0,1,-1)
24.91	3.5752	9.2	(0,0,2)
25.19	3.5355	9.8	(0,2,0)
27.89	3.1988	18.3	(0,1,2)
28.04	3.1823	100.0	(0,1,-2)
28.08	3.1774	98.1	(0,2,1)
28.19	3.1653	1.6	(1,0,0)
28.23	3.1612	19.0	(0,2,-1)
28.66	3.1151	6.0	(1,1,0)
28.86	3.0937	3.3	(1,1,1)
33.11	2.7059	45.3	(1,-1,0)
33.19	2.6993	46.7	(1,0,-1)
33.35	2.6869	40.2	(1,-1,1)
33.62	2.6656	25.4	(1,1,-1)
33.81	2.6510	38.9	(1,0,2)
34.15	2.6259	39.8	(1,1,2)
34.30	2.6145	47.0	(1,2,0)
34.44	2.6041	25.4	(1,2,1)
35.60	2.5220	29.3	(0,2,2)
35.84	2.5058	24.9	(0,2,-2)
37.49	2.3990	13.2	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-2.01451

eV/atom

Energy/atom

-8.55081

eV/atom

Energy above Hull

0.1592

eV/atom

Uncorrected Energy

-7.1428

eV/atom

Volume/atom

12.81

Å³

c/a Ratio

2.2190

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

2.5076

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.886%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7899

smaller = more stable mixing

VEC

4.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.877

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachmpt aaadvgln aaadxiob aaaeplwy aaafaybn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045490

Reference Citation

The crystal structure and related material properties of Ca(MoO2)4 were obtained from the Materials Project database (MP-ID: mp-1045490, 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_Ca(MoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29391200
_cell_length_b   7.20634507
_cell_length_c   7.30908094
_cell_angle_alpha   87.35604899
_cell_angle_beta   78.04313152
_cell_angle_gamma   78.88058398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MoO2)4
_chemical_formula_sum   'Ca1 Mo4 O8'
_cell_volume   166.54217895
_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
  Ca  Ca0  1  0.00000000  0.50000000  0.00000000  1.0
  Mo  Mo1  1  0.13092600  0.67746300  0.53105600  1.0
  Mo  Mo2  1  0.65094700  0.97251300  0.17731700  1.0
  Mo  Mo3  1  0.34905300  0.02748700  0.82268300  1.0
  Mo  Mo4  1  0.86907400  0.32253700  0.46894400  1.0
  O  O5  1  0.35872400  0.21208100  0.60843400  1.0
  O  O6  1  0.96014900  0.88685000  0.72153300  1.0
  O  O7  1  0.03985100  0.11315000  0.27846700  1.0
  O  O8  1  0.64127600  0.78791900  0.39156600  1.0
  O  O9  1  0.63268900  0.54082500  0.68620100  1.0
  O  O10  1  0.29449800  0.81411100  0.04637700  1.0
  O  O11  1  0.36731100  0.45917500  0.31379900  1.0
  O  O12  1  0.70550200  0.18588900  0.95362300  1.0

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