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Nd2Mo2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-690122 · Space group: I4_1/a (#88)

Basic Information

Formula
Nd2Mo2O7
MP-ID
mp-690122
Elements
3
Sites
22
Density
6.5498
g/cm³
Volume
300.36
ų
Cell a
7.5151
Å
Cell b
7.5151
Å
Cell c
7.5151
Å
α Angle
119.95
°
β Angle
119.95
°
γ Angle
90.09
°
Space Group
I4_1/a
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 19)
2θd (Å)Ihkl
14.43 6.1377 3.1 (1,0,0)
29.10 3.0689 100.0 (2,0,0)
33.71 2.6591 21.1 (0,0,2)
33.76 2.6549 10.6 (2,2,-2)
36.84 2.4400 1.6 (2,-1,1)
36.86 2.4383 3.3 (2,1,0)
44.25 2.0469 1.3 (1,0,2)
48.41 1.8803 16.0 (2,-2,2)
48.45 1.8788 31.9 (2,2,0)
57.48 1.6033 28.6 (2,0,2)
57.55 1.6014 14.3 (4,2,-2)
60.32 1.5344 9.8 (4,0,0)
70.88 1.3296 4.6 (0,0,4)
71.01 1.3275 2.3 (4,4,-4)
78.38 1.2200 5.8 (4,-2,2)
78.45 1.2192 11.6 (4,2,0)
80.82 1.1892 4.6 (2,-2,4)
80.85 1.1888 4.6 (2,2,2)
80.95 1.1877 4.7 (4,4,-2)
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Energy Properties

Formation Energy/atom
-2.90309
eV/atom
Energy/atom
-8.89066
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.8713
eV/atom
Volume/atom
13.65
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.9998
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.026630
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000

High-Entropy Alloy Features

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
5.6412
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.517%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9143
smaller = more stable mixing
VEC
4.182
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.066
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8261
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.601
Family
O-rich Multi-Component
Matrix Element
O · 0.636

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-690122
Reference Citation

The crystal structure and related material properties of Nd2Mo2O7 were obtained from the Materials Project database (MP-ID: mp-690122, database version v2026.09.28).

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Nd2Mo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51513988
_cell_length_b   7.51513988
_cell_length_c   7.51513988
_cell_angle_alpha   119.94775216
_cell_angle_beta   119.94775216
_cell_angle_gamma   90.09051976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Mo2O7
_chemical_formula_sum   'Nd4 Mo4 O14'
_cell_volume   300.35748500
_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
  Nd  Nd0  1  0.37500000  0.62500000  0.75000000  1.0
  Nd  Nd1  1  0.37500000  0.62500000  0.25000000  1.0
  Nd  Nd2  1  0.87500000  0.62500000  0.25000000  1.0
  Nd  Nd3  1  0.37500000  0.12500000  0.75000000  1.0
  Mo  Mo4  1  0.87500000  0.62500000  0.75000000  1.0
  Mo  Mo5  1  0.37500000  0.12500000  0.25000000  1.0
  Mo  Mo6  1  0.87500000  0.12500000  0.25000000  1.0
  Mo  Mo7  1  0.87500000  0.12500000  0.75000000  1.0
  O  O8  1  0.78535800  0.20298900  0.99984600  1.0
  O  O9  1  0.54685700  0.46448800  0.49984600  1.0
  O  O10  1  0.20812300  0.20812300  0.00000000  1.0
  O  O11  1  0.95812300  0.45812300  0.50000000  1.0
  O  O12  1  0.79701100  0.79685700  0.58236900  1.0
  O  O13  1  0.53551200  0.03535800  0.08236900  1.0
  O  O14  1  0.25000000  0.75000000  0.50000000  1.0
  O  O15  1  0.95298900  0.45314300  0.91763100  1.0
  O  O16  1  0.96464200  0.04701100  0.50015400  1.0
  O  O17  1  0.54187700  0.04187700  0.50000000  1.0
  O  O18  1  0.21448800  0.21464200  0.41763100  1.0
  O  O19  1  0.50000000  0.50000000  0.00000000  1.0
  O  O20  1  0.79187700  0.79187700  0.00000000  1.0
  O  O21  1  0.20314300  0.78551200  0.00015400  1.0
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