Gd2Mo2O7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642754 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Gd2Mo2O7

MP-ID

mp-642754

Elements

Sites

Density

7.4073

g/cm³

Volume

277.25

Å³

Cell a

7.3192

Cell b

7.3192

Cell c

7.3192

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
14.82	5.9761	4.7	(1,1,1)
28.60	3.1209	2.0	(2,2,1)
29.90	2.9880	100.0	(2,2,2)
34.66	2.5877	32.3	(2,2,0)
37.89	2.3747	5.6	(3,1,1)
45.54	1.9920	2.3	(3,3,3)
49.84	1.8298	47.1	(4,2,2)
52.29	1.7496	1.7	(4,3,2)
59.21	1.5605	42.3	(4,4,2)
62.13	1.4940	9.7	(4,4,4)
73.14	1.2939	6.8	(4,4,0)
80.98	1.1873	17.4	(6,2,2)
83.54	1.1573	14.0	(6,4,2)

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Energy Properties

Formation Energy/atom

-2.87982

eV/atom

Energy/atom

-10.55975

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3073

eV/atom

Volume/atom

12.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.129850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9075

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5452

J/mol·K

Ω Parameter

9.5214

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.397%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8948

smaller = more stable mixing

VEC

4.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.673

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8261

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmddz aaadrgoq aaaetayo aaaevmdj aaafrwtu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642754

Reference Citation

The crystal structure and related material properties of Gd2Mo2O7 were obtained from the Materials Project database (MP-ID: mp-642754, 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_Gd2Mo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31917700
_cell_length_b   7.31917700
_cell_length_c   7.31917700
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2Mo2O7
_chemical_formula_sum   'Gd4 Mo4 O14'
_cell_volume   277.25012579
_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
  Gd  Gd0  1  0.62500000  0.12500000  0.12500000  1.0
  Gd  Gd1  1  0.12500000  0.62500000  0.12500000  1.0
  Gd  Gd2  1  0.12500000  0.12500000  0.62500000  1.0
  Gd  Gd3  1  0.12500000  0.12500000  0.12500000  1.0
  Mo  Mo4  1  0.12500000  0.62500000  0.62500000  1.0
  Mo  Mo5  1  0.62500000  0.12500000  0.62500000  1.0
  Mo  Mo6  1  0.62500000  0.62500000  0.12500000  1.0
  Mo  Mo7  1  0.62500000  0.62500000  0.62500000  1.0
  O  O8  1  0.70963300  0.70963300  0.29036700  1.0
  O  O9  1  0.29036700  0.29036700  0.70963300  1.0
  O  O10  1  0.70963300  0.29036700  0.70963300  1.0
  O  O11  1  0.29036700  0.70963300  0.29036700  1.0
  O  O12  1  0.29036700  0.70963300  0.70963300  1.0
  O  O13  1  0.70963300  0.29036700  0.29036700  1.0
  O  O14  1  0.54036700  0.54036700  0.95963300  1.0
  O  O15  1  0.95963300  0.95963300  0.54036700  1.0
  O  O16  1  0.54036700  0.95963300  0.54036700  1.0
  O  O17  1  0.95963300  0.54036700  0.95963300  1.0
  O  O18  1  0.95963300  0.54036700  0.54036700  1.0
  O  O19  1  0.54036700  0.95963300  0.95963300  1.0
  O  O20  1  0.25000000  0.25000000  0.25000000  1.0
  O  O21  1  -0.00000000  0.00000000  0.00000000  1.0

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