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Pr2AlNO3

Elasticity Data ELA

MP-ID: mp-1025277 · Space group: I4mm (#107)

Basic Information

Formula
Pr2AlNO3
MP-ID
mp-1025277
Elements
4
Sites
7
Density
6.8908
g/cm³
Volume
89.36
ų
Cell a
6.8699
Å
Cell b
6.8699
Å
Cell c
6.8699
Å
α Angle
148.28
°
β Angle
148.28
°
γ Angle
45.48
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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
24.73 3.6006 50.3 (1,0,-1)
28.17 3.1679 22.6 (2,2,-2)
31.89 2.8066 100.0 (2,1,-2)
33.75 2.6555 62.8 (1,-1,0)
36.70 2.4491 8.3 (2,0,-1)
42.82 2.1120 12.7 (3,3,-3)
43.06 2.1007 5.6 (3,2,-3)
44.52 2.0351 44.7 (3,1,-2)
48.48 1.8777 32.1 (1,-1,1)
55.17 1.6649 12.0 (2,-1,-1)
55.60 1.6529 14.3 (4,2,-3)
56.43 1.6307 18.2 (4,3,-4)
57.01 1.6153 13.1 (3,1,-3)
58.25 1.5840 2.8 (4,4,-4)
59.20 1.5606 35.9 (3,0,-2)
66.65 1.4033 12.4 (4,2,-4)
66.83 1.4000 2.8 (4,1,-3)
69.04 1.3603 3.9 (5,3,-4)
70.99 1.3277 9.6 (2,-2,0)
71.57 1.3184 1.1 (5,4,-5)
74.94 1.2672 1.7 (5,5,-5)
76.46 1.2457 2.4 (2,-1,-2)
77.53 1.2312 14.5 (5,2,-4)
78.04 1.2245 5.3 (4,0,-2)
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Energy Properties

Formation Energy/atom
-2.99363
eV/atom
Energy/atom
-8.21059
eV/atom
Energy above Hull
0.1226
eV/atom
Uncorrected Energy
-7.9162
eV/atom
Volume/atom
12.77
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.999
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
171.663
GPa
GVRH
102.849
GPa
Young's Modulus E
257.184
GPa
Poisson Ratio ν
0.250
Pugh Ratio K/G
1.669
Vickers Hardness Est.
13.515
GPa
Ductility
Ductile
Anisotropy
0.209
Lame λ
103.097
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.143

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2090
Homogeneous Poisson ν
0.2500
Debye Temperature
1,138.2
K
Sound Velocity
4,289.2
m/s
Homogeneity
0.2500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025277
Reference Citation

The crystal structure and related material properties of Pr2AlNO3 were obtained from the Materials Project database (MP-ID: mp-1025277, 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_Pr2AlNO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86984811
_cell_length_b   6.86984811
_cell_length_c   6.86984811
_cell_angle_alpha   148.27540811
_cell_angle_beta   148.27540811
_cell_angle_gamma   45.47897187
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2AlNO3
_chemical_formula_sum   'Pr2 Al1 N1 O3'
_cell_volume   89.35588291
_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
  Pr  Pr0  1  0.52006500  0.52006500  0.00000000  1.0
  Pr  Pr1  1  0.80849100  0.80849100  0.00000000  1.0
  Al  Al2  1  0.15777000  0.15777000  0.00000000  1.0
  N  N3  1  0.99746600  0.99746600  0.00000000  1.0
  O  O4  1  0.66993800  0.16993800  0.50000000  1.0
  O  O5  1  0.16993800  0.66993800  0.50000000  1.0
  O  O6  1  0.32903300  0.32903300  0.00000000  1.0
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