La2Nb2N2O5
High-Entropy Materials HEAMP-ID: mp-788090 · Space group: P1 (#1)
Basic Information
Formula
La2Nb2N2O5
MP-ID
mp-788090
Elements
4
Sites
44
Density
6.0693
g/cm³
Volume
625.59
ų
Cell a
8.0527
Å
Cell b
13.7442
Å
Cell c
5.7146
Å
α Angle
91.18
°
β Angle
89.99
°
γ Angle
98.38
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 12.03 | 7.3571 | 1.3 | (1,-1,0) |
| 13.02 | 6.7973 | 100.0 | (0,2,0) |
| 13.68 | 6.4740 | 1.0 | (1,1,0) |
| 15.86 | 5.5888 | 2.1 | (1,-2,0) |
| 18.35 | 4.8346 | 2.7 | (1,2,0) |
| 26.22 | 3.3986 | 19.1 | (0,4,0) |
| 26.98 | 3.3048 | 3.9 | (1,-4,0) |
| 30.05 | 2.9735 | 3.3 | (1,4,0) |
| 31.88 | 2.8074 | 1.1 | (0,1,-2) |
| 32.15 | 2.7840 | 1.0 | (0,1,2) |
| 33.55 | 2.6708 | 4.5 | (1,-1,2) |
| 33.76 | 2.6553 | 1.3 | (1,-1,-2) |
| 34.15 | 2.6254 | 1.1 | (1,1,-2) |
| 34.47 | 2.6019 | 3.5 | (1,1,2) |
| 37.73 | 2.3840 | 3.0 | (1,-3,2) |
| 38.39 | 2.3448 | 1.1 | (1,-3,-2) |
| 38.73 | 2.3248 | 3.3 | (2,-1,2) |
| 38.86 | 2.3177 | 3.5 | (2,-1,-2) |
| 39.78 | 2.2658 | 2.9 | (2,1,-2) |
| 39.78 | 2.2658 | 3.3 | (0,6,0) |
| 40.12 | 2.2477 | 3.2 | (2,1,2) |
| 40.18 | 2.2443 | 1.5 | (1,3,2) |
| 41.93 | 2.1547 | 3.7 | (2,-3,2) |
| 42.48 | 2.1280 | 2.5 | (2,-3,-2) |
Energy Properties
Formation Energy/atom
2.25238
eV/atom
Energy/atom
-4.24680
eV/atom
Energy above Hull
5.1643
eV/atom
Uncorrected Energy
-3.9345
eV/atom
Volume/atom
14.22
ų
c/a Ratio
0.7097
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.6717
μB
Mag. Ordering
FiM
Mag. Sites
14
Magnetization/Volume
0.007470
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.455
Element Family
Metalloid-Nonmetal
Solute Fraction
0.545
Interstitial Fraction
0.182
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2883
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.7105
J/mol·K
Ω Parameter
0.2688
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.950%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9730
smaller = more stable mixing
VEC
4.182
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.013
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9293
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-788090
Reference Citation
The crystal structure and related material properties of La2Nb2N2O5 were obtained from the Materials Project database (MP-ID: mp-788090, 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…
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Raw CIF Data
# generated using pymatgen
data_La2Nb2N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05266300
_cell_length_b 13.74421740
_cell_length_c 5.71461526
_cell_angle_alpha 91.17967957
_cell_angle_beta 89.98901130
_cell_angle_gamma 98.38065898
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Nb2N2O5
_chemical_formula_sum 'La8 Nb8 N8 O20'
_cell_volume 625.59059804
_cell_formula_units_Z 4
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 0.56763100 0.33923900 0.13364000 1.0
La La1 1 0.90964800 0.76522600 0.21459400 1.0
La La2 1 0.12226900 0.25304600 0.27530000 1.0
La La3 1 0.38143700 0.77284400 0.33856400 1.0
La La4 1 0.61628400 0.28686200 0.67386200 1.0
La La5 1 0.88055500 0.75180900 0.72941300 1.0
La La6 1 0.09309600 0.26502900 0.77962600 1.0
La La7 1 0.43233400 0.82986900 0.86234000 1.0
Nb Nb8 1 0.31210400 0.26319000 0.05835400 1.0
Nb Nb9 1 0.10907100 0.73957600 0.01736400 1.0
Nb Nb10 1 0.67345900 0.79385200 0.41487600 1.0
Nb Nb11 1 0.88244200 0.26467300 0.47072100 1.0
Nb Nb12 1 0.11828900 0.76630300 0.53516600 1.0
Nb Nb13 1 0.32645300 0.28423800 0.58755200 1.0
Nb Nb14 1 0.87523200 0.26431000 0.96340100 1.0
Nb Nb15 1 0.67635400 0.78640100 0.92801500 1.0
N N16 1 0.19011800 0.45645700 0.02993000 1.0
N N17 1 0.77269500 0.45507000 0.87269300 1.0
N N18 1 0.98634300 0.53948900 0.96110900 1.0
N N19 1 0.56923700 0.55754900 0.87328100 1.0
N N20 1 0.10875900 0.82088000 0.77127000 1.0
N N21 1 0.30378700 0.19278100 0.82293500 1.0
N N22 1 0.82178800 0.94091100 0.97456600 1.0
N N23 1 0.59006100 0.04592200 0.91624200 1.0
O O24 1 0.40933700 0.54058700 0.09187400 1.0
O O25 1 0.69609200 0.68802500 0.18250700 1.0
O O26 1 0.88974200 0.32131400 0.22923500 1.0
O O27 1 0.42999500 0.05315800 0.13613600 1.0
O O28 1 0.02570300 0.03950800 0.05111000 1.0
O O29 1 0.23037900 0.97277200 0.12600600 1.0
O O30 1 0.61419400 0.07869900 0.37457600 1.0
O O31 1 0.82076800 0.94357800 0.43121500 1.0
O O32 1 0.08639200 0.67365700 0.27761800 1.0
O O33 1 0.30448600 0.35249700 0.33716900 1.0
O O34 1 0.56080300 0.58685100 0.40918000 1.0
O O35 1 0.98072200 0.52385800 0.53580800 1.0
O O36 1 0.77461300 0.45393300 0.49915900 1.0
O O37 1 0.22805400 0.96298700 0.49731400 1.0
O O38 1 0.01941900 0.02968000 0.46138000 1.0
O O39 1 0.43663200 0.08056900 0.58700200 1.0
O O40 1 0.69505300 0.84700400 0.66327800 1.0
O O41 1 0.91237100 0.17413500 0.72156200 1.0
O O42 1 0.17843800 0.44498400 0.56501700 1.0
O O43 1 0.38736000 0.58165800 0.61803900 1.0
