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NdI3

Elasticity Data ELA

MP-ID: mp-864617 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NdI3
MP-ID
mp-864617
Elements
2
Sites
8
Density
3.9894
g/cm³
Volume
437.01
ų
Cell a
11.0490
Å
Cell b
11.0485
Å
Cell c
4.1335
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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 24)
2θd (Å)Ihkl
9.24 9.5690 100.0 (1,0,-1,0)
9.24 9.5685 100.0 (0,1,-1,0)
9.24 9.5684 100.0 (1,-1,0,0)
16.04 5.5246 19.6 (1,1,-2,0)
16.04 5.5245 19.6 (2,-1,-1,0)
16.04 5.5243 19.6 (1,-2,1,0)
18.54 4.7845 79.0 (2,0,-2,0)
18.55 4.7843 79.0 (0,2,-2,0)
18.55 4.7842 79.1 (2,-2,0,0)
23.44 3.7947 2.9 (0,1,-1,-1)
23.44 3.7947 2.9 (1,0,-1,-1)
23.44 3.7946 2.9 (1,-1,0,1)
23.44 3.7946 2.9 (1,-1,0,-1)
23.44 3.7946 2.9 (1,0,-1,1)
23.44 3.7945 2.9 (0,1,-1,1)
24.61 3.6167 16.7 (2,1,-3,0)
24.61 3.6167 16.7 (3,-1,-2,0)
24.62 3.6166 16.7 (1,2,-3,0)
24.62 3.6166 16.7 (3,-2,-1,0)
24.62 3.6165 16.6 (1,-3,2,0)
24.62 3.6165 16.7 (2,-3,1,0)
28.54 3.1280 67.6 (2,0,-2,-1)
28.54 3.1280 67.6 (0,2,-2,-1)
28.54 3.1279 67.6 (2,-2,0,1)
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Energy Properties

Formation Energy/atom
-1.69040
eV/atom
Energy/atom
-4.02545
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.3715
eV/atom
Volume/atom
54.63
ų
c/a Ratio
0.3741

Electronic Properties

Metallic
Non-metal
Band Gap
2.013
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
2.955
GPa
GVRH
1.905
GPa
Young's Modulus E
4.704
GPa
Poisson Ratio ν
0.235
Pugh Ratio K/G
1.551
Vickers Hardness Est.
0.000
GPa
Ductility
Ductile
Anisotropy
24.405
Lame λ
1.685
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
24.4050
Homogeneous Poisson ν
0.2350
Debye Temperature
92.4
K
Sound Velocity
765.8
m/s
Homogeneity
0.2350

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-864617
Reference Citation

The crystal structure and related material properties of NdI3 were obtained from the Materials Project database (MP-ID: mp-864617, 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_NdI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.04902043
_cell_length_b   11.04849459
_cell_length_c   4.13353861
_cell_angle_alpha   90.00419636
_cell_angle_beta   90.00095727
_cell_angle_gamma   119.99758804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdI3
_chemical_formula_sum   'Nd2 I6'
_cell_volume   437.00868413
_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  0.66666476  0.33333051  0.24999758  1.0
  Nd  Nd1  1  0.33333511  0.66666768  0.75000186  1.0
  I  I2  1  0.20945277  0.41890945  0.24999132  1.0
  I  I3  1  0.79054586  0.20944717  0.75002831  1.0
  I  I4  1  0.41891595  0.20946016  0.74995466  1.0
  I  I5  1  0.79054477  0.58108687  0.75001184  1.0
  I  I6  1  0.20945578  0.79055301  0.24996129  1.0
  I  I7  1  0.58108300  0.79054015  0.25004714  1.0
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