La2Pr2As3O4
High-Entropy Materials HEAMP-ID: mp-3251898 · Space group: Amm2 (#38)
Basic Information
Formula
La2Pr2As3O4
MP-ID
mp-3251898
Elements
4
Sites
11
Density
6.0744
g/cm³
Volume
231.92
ų
Cell a
7.1865
Å
Cell b
7.1865
Å
Cell c
8.1862
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
146.73
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.81 | 8.1862 | 5.8 | (0,0,1) |
| 12.86 | 6.8857 | 9.1 | (1,-1,0) |
| 16.83 | 5.2695 | 4.2 | (1,-1,1) |
| 21.71 | 4.0931 | 1.3 | (0,0,2) |
| 22.55 | 3.9422 | 1.2 | (1,0,0) |
| 25.07 | 3.5518 | 1.0 | (1,0,1) |
| 25.31 | 3.5184 | 42.3 | (1,-1,2) |
| 25.88 | 3.4429 | 1.1 | (2,-2,0) |
| 29.15 | 3.0639 | 100.0 | (2,-1,0) |
| 31.17 | 2.8695 | 3.5 | (2,-1,1) |
| 31.51 | 2.8394 | 62.5 | (1,0,2) |
| 34.03 | 2.6347 | 47.3 | (2,-2,2) |
| 35.38 | 2.5368 | 2.6 | (1,-1,3) |
| 36.64 | 2.4528 | 11.8 | (2,-1,2) |
| 39.25 | 2.2953 | 12.7 | (3,-3,0) |
| 40.19 | 2.2437 | 3.3 | (1,0,3) |
| 40.83 | 2.2100 | 1.4 | (3,-3,1) |
| 44.02 | 2.0572 | 21.3 | (1,1,0) |
| 44.26 | 2.0466 | 19.9 | (0,0,4) |
| 45.30 | 2.0020 | 4.4 | (3,-3,2) |
| 45.40 | 1.9977 | 15.4 | (3,-2,2) |
| 51.46 | 1.7759 | 12.2 | (2,0,2) |
| 51.49 | 1.7749 | 1.9 | (3,-4,0) |
| 51.49 | 1.7749 | 1.9 | (4,-3,0) |
Energy Properties
Formation Energy/atom
-2.72900
eV/atom
Energy/atom
-19.66629
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.6663
eV/atom
Volume/atom
21.08
ų
c/a Ratio
1.1391
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3421
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.1583
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.548%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9924
smaller = more stable mixing
VEC
3.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9681
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251898
Reference Citation
The crystal structure and related material properties of La2Pr2As3O4 were obtained from the Materials Project database (MP-ID: mp-3251898, 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
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Raw CIF Data
# generated using pymatgen
data_La2Pr2As3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18647856
_cell_length_b 7.18647885
_cell_length_c 8.18619962
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.73158557
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Pr2As3O4
_chemical_formula_sum 'La2 Pr2 As3 O4'
_cell_volume 231.92113007
_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
La La0 1 0.98648527 0.01351473 0.50000000 1.0
La La1 1 0.99859720 0.00140280 0.00000000 1.0
Pr Pr2 1 0.32006210 0.67993790 0.75943455 1.0
Pr Pr3 1 0.32006210 0.67993790 0.24056545 1.0
As As4 1 0.62920869 0.37079131 0.26579293 1.0
As As5 1 0.62920869 0.37079131 0.73420707 1.0
As As6 1 0.70114507 0.29885493 0.00000000 1.0
O O7 1 0.39436970 0.60563030 0.50000000 1.0
O O8 1 0.41295819 0.58704181 0.00000000 1.0
O O9 1 0.90455749 0.09544251 0.75050168 1.0
O O10 1 0.90455749 0.09544251 0.24949832 1.0
