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NbGaO4

Elasticity Data ELA

MP-ID: mp-7601 · Space group: C2/m (#12)

Basic Information

Formula
NbGaO4
MP-ID
mp-7601
Elements
3
Sites
12
Density
4.9500
g/cm³
Volume
152.05
ų
Cell a
3.8223
Å
Cell b
6.5596
Å
Cell c
6.6617
Å
α Angle
107.09
°
β Angle
90.00
°
γ Angle
106.94
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.97 6.3394 65.5 (0,0,1)
14.84 5.9714 40.5 (0,1,0)
16.98 5.2204 20.7 (0,1,-1)
23.39 3.8025 45.4 (0,1,1)
24.45 3.6404 90.2 (1,-1,0)
24.45 3.6404 90.2 (1,0,0)
28.15 3.1697 100.0 (0,0,2)
28.87 3.0921 64.9 (0,2,-1)
29.42 3.0365 4.9 (1,-1,-1)
29.93 2.9857 22.9 (0,2,0)
32.47 2.7572 46.5 (1,-2,0)
32.54 2.7516 51.8 (1,-2,1)
34.36 2.6102 31.6 (0,2,-2)
35.78 2.5098 55.5 (1,0,-2)
35.93 2.4997 2.2 (0,1,2)
37.01 2.4287 13.2 (0,2,1)
38.27 2.3519 19.5 (1,-2,-1)
38.27 2.3519 19.5 (1,1,1)
38.44 2.3416 8.9 (1,-2,2)
38.44 2.3416 8.9 (1,1,-2)
39.40 2.2868 5.5 (1,-1,-2)
40.68 2.2179 2.6 (0,1,-3)
42.79 2.1131 35.4 (0,0,3)
43.20 2.0942 1.5 (1,-3,1)
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Energy Properties

Formation Energy/atom
-2.72429
eV/atom
Energy/atom
-8.21117
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.4899
eV/atom
Volume/atom
12.67
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.401
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
162.980
GPa
GVRH
59.533
GPa
Young's Modulus E
159.213
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.738
Vickers Hardness Est.
3.723
GPa
Ductility
Brittle
Anisotropy
0.290
Lame λ
123.291
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2900
Homogeneous Poisson ν
0.3370
Debye Temperature
555.1
K
Sound Velocity
3,892.4
m/s
Homogeneity
0.3370

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7601
Reference Citation

The crystal structure and related material properties of NbGaO4 were obtained from the Materials Project database (MP-ID: mp-7601, 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

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_NbGaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82229066
_cell_length_b   6.55956290
_cell_length_c   6.66166210
_cell_angle_alpha   107.09395313
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.93895270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaO4
_chemical_formula_sum   'Nb2 Ga2 O8'
_cell_volume   152.04892416
_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
  Nb  Nb0  1  0.10191347  0.20753601  0.23302888  1.0
  Nb  Nb1  1  0.89437746  0.79246399  0.76697112  1.0
  Ga  Ga2  1  0.19609870  0.39640040  0.81763024  1.0
  Ga  Ga3  1  0.79970030  0.60359960  0.18236976  1.0
  O  O4  1  0.86055547  0.72478104  0.48149374  1.0
  O  O5  1  0.13577443  0.27521896  0.51850626  1.0
  O  O6  1  0.94311018  0.88980707  0.13414538  1.0
  O  O7  1  0.05330311  0.11019293  0.86585462  1.0
  O  O8  1  0.25733245  0.51860119  0.14464647  1.0
  O  O9  1  0.73873225  0.48139881  0.85535353  1.0
  O  O10  1  0.35856249  0.72090180  0.79768298  1.0
  O  O11  1  0.63765969  0.27909820  0.20231702  1.0
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