LaNiPO
High-Entropy Materials HEAMP-ID: mp-1079685 · Space group: P4/nmm (#129)
Basic Information
Formula
LaNiPO
MP-ID
mp-1079685
Elements
4
Sites
8
Density
6.0864
g/cm³
Volume
133.45
ų
Cell a
4.0803
Å
Cell b
4.0803
Å
Cell c
8.0158
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.18 | 4.0079 | 4.1 | (0,0,2) |
| 24.48 | 3.6363 | 60.1 | (1,0,1) |
| 31.00 | 2.8852 | 14.5 | (1,1,0) |
| 31.28 | 2.8593 | 100.0 | (1,0,2) |
| 33.00 | 2.7147 | 36.9 | (1,1,1) |
| 33.54 | 2.6719 | 21.7 | (0,0,3) |
| 38.44 | 2.3416 | 34.6 | (1,1,2) |
| 44.40 | 2.0401 | 45.3 | (2,0,0) |
| 45.25 | 2.0040 | 1.0 | (0,0,4) |
| 46.31 | 1.9604 | 5.7 | (1,1,3) |
| 50.18 | 1.8181 | 1.3 | (2,0,2) |
| 50.76 | 1.7987 | 6.5 | (1,0,4) |
| 51.35 | 1.7792 | 16.7 | (2,1,1) |
| 55.32 | 1.6607 | 38.6 | (2,1,2) |
| 55.86 | 1.6459 | 33.4 | (1,1,4) |
| 56.78 | 1.6215 | 19.5 | (2,0,3) |
| 62.22 | 1.4921 | 8.2 | (1,0,5) |
| 64.61 | 1.4426 | 14.0 | (2,2,0) |
| 65.26 | 1.4296 | 1.6 | (2,0,4) |
| 66.75 | 1.4014 | 3.2 | (1,1,5) |
| 69.69 | 1.3492 | 5.0 | (2,1,4) |
| 70.19 | 1.3409 | 3.2 | (3,0,1) |
| 70.49 | 1.3360 | 3.1 | (0,0,6) |
| 73.38 | 1.2903 | 2.9 | (3,1,0) |
Energy Properties
Formation Energy/atom
-1.64449
eV/atom
Energy/atom
-6.91439
eV/atom
Energy above Hull
0.4691
eV/atom
Uncorrected Energy
-6.1074
eV/atom
Volume/atom
16.68
ų
c/a Ratio
1.9645
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0047
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.250
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3863
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.5257
J/mol·K
Ω Parameter
0.2660
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.486%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8404
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.667
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1079685
Reference Citation
The crystal structure and related material properties of LaNiPO were obtained from the Materials Project database (MP-ID: mp-1079685, 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_LaNiPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08028400
_cell_length_b 4.08028400
_cell_length_c 8.01578600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNiPO
_chemical_formula_sum 'La2 Ni2 P2 O2'
_cell_volume 133.45255682
_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
La La0 1 0.00000000 0.50000000 0.84746800 1.0
La La1 1 0.50000000 0.00000000 0.15253200 1.0
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.00000000 0.50000000 0.38477500 1.0
P P5 1 0.50000000 0.00000000 0.61522500 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
