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Pr2AlNO3

Elasticity Data ELA

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

Materials Project API

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
tI
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 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

Related computation task IDs (5)
aaadoodt aaadwfpf aaaefwhb aaaeozcy aaafbhyn

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

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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