NdBi3Os2O11
High-Entropy Materials HEAMP-ID: mp-3292912 · Space group: P-1 (#2)
Basic Information
Formula
NdBi3Os2O11
MP-ID
mp-3292912
Elements
4
Sites
34
Density
9.2213
g/cm³
Volume
478.15
ų
Cell a
6.5402
Å
Cell b
7.5456
Å
Cell c
9.8758
Å
α Angle
101.07
°
β Angle
91.36
°
γ Angle
90.09
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 11.95 | 7.4050 | 1.1 | (0,1,0) |
| 13.58 | 6.5186 | 1.0 | (0,1,-1) |
| 18.16 | 4.8862 | 2.0 | (1,1,0) |
| 18.31 | 4.8445 | 9.9 | (0,0,2) |
| 19.12 | 4.6418 | 1.3 | (1,1,-1) |
| 19.33 | 4.5912 | 2.6 | (1,-1,1) |
| 23.12 | 3.8478 | 1.0 | (1,0,2) |
| 27.22 | 3.2765 | 1.6 | (1,-1,-2) |
| 27.28 | 3.2691 | 2.7 | (2,0,0) |
| 27.61 | 3.2304 | 14.9 | (1,-2,0) |
| 27.62 | 3.2297 | 100.0 | (0,0,3) |
| 27.64 | 3.2271 | 14.8 | (1,2,-1) |
| 27.72 | 3.2185 | 48.5 | (1,-2,1) |
| 27.76 | 3.2133 | 46.4 | (1,2,0) |
| 28.60 | 3.1207 | 83.8 | (2,0,-1) |
| 30.50 | 2.9308 | 14.8 | (1,-2,-1) |
| 30.51 | 2.9298 | 15.9 | (1,2,-2) |
| 30.73 | 2.9095 | 2.0 | (2,-1,1) |
| 30.79 | 2.9043 | 34.6 | (1,-2,2) |
| 30.84 | 2.8990 | 35.5 | (1,2,1) |
| 31.19 | 2.8680 | 2.1 | (1,0,3) |
| 32.26 | 2.7749 | 1.6 | (2,1,1) |
| 32.67 | 2.7411 | 4.3 | (2,0,-2) |
| 33.44 | 2.6797 | 46.8 | (2,0,2) |
Energy Properties
Formation Energy/atom
-1.60965
eV/atom
Energy/atom
-23.76219
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.7622
eV/atom
Volume/atom
14.06
ų
c/a Ratio
1.5100
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8527
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.003870
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.647
Element Family
Metalloid-Nonmetal
Solute Fraction
0.353
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0062
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3657
J/mol·K
Ω Parameter
9.6474
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.010%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7518
smaller = more stable mixing
VEC
4.588
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.518
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7258
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292912
Reference Citation
The crystal structure and related material properties of NdBi3Os2O11 were obtained from the Materials Project database (MP-ID: mp-3292912, 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_NdBi3Os2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54022353
_cell_length_b 7.54556714
_cell_length_c 9.87577075
_cell_angle_alpha 101.07123237
_cell_angle_beta 91.35650560
_cell_angle_gamma 90.08840164
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBi3Os2O11
_chemical_formula_sum 'Nd2 Bi6 Os4 O22'
_cell_volume 478.15275568
_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
Nd Nd0 1 0.74860257 0.36791233 0.48038572 1.0
Nd Nd1 1 0.25139743 0.63208767 0.51961428 1.0
Bi Bi2 1 0.75432583 0.87163677 0.48501903 1.0
Bi Bi3 1 0.24567417 0.12836323 0.51498097 1.0
Bi Bi4 1 0.46965521 0.95557388 0.82242476 1.0
Bi Bi5 1 0.53034479 0.04442612 0.17757524 1.0
Bi Bi6 1 0.40174506 0.45402317 0.82843267 1.0
Bi Bi7 1 0.59825494 0.54597683 0.17156733 1.0
Os Os8 1 0.93283237 0.70279496 0.80954468 1.0
Os Os9 1 0.06716763 0.29720504 0.19045532 1.0
Os Os10 1 0.93232423 0.20212587 0.81176741 1.0
Os Os11 1 0.06767577 0.79787413 0.18823259 1.0
O O12 1 0.22772915 0.72471857 0.76538918 1.0
O O13 1 0.77227085 0.27528143 0.23461082 1.0
O O14 1 0.63741539 0.67243989 0.83023845 1.0
O O15 1 0.36258461 0.32756011 0.16976155 1.0
O O16 1 0.63808389 0.24369459 0.84202161 1.0
O O17 1 0.36191611 0.75630541 0.15797839 1.0
O O18 1 0.88744709 0.16630239 0.60808343 1.0
O O19 1 0.11255291 0.83369761 0.39191657 1.0
O O20 1 0.22501362 0.15638461 0.76501062 1.0
O O21 1 0.77498638 0.84361539 0.23498938 1.0
O O22 1 0.89864675 0.64046289 0.60249757 1.0
O O23 1 0.10135325 0.35953711 0.39750243 1.0
O O24 1 0.00617135 0.54687062 0.18702039 1.0
O O25 1 0.99382865 0.45312938 0.81297961 1.0
O O26 1 0.99656841 0.77239561 0.99911349 1.0
O O27 1 0.00343159 0.22760439 0.00088651 1.0
O O28 1 0.57133912 0.60498167 0.39024568 1.0
O O29 1 0.42866088 0.39501833 0.60975432 1.0
O O30 1 0.15113292 0.05259276 0.20943663 1.0
O O31 1 0.84886708 0.94740724 0.79056337 1.0
O O32 1 0.53998285 0.09451458 0.39555869 1.0
O O33 1 0.46001715 0.90548542 0.60444131 1.0
