Cr2FeNO8
高熵材料 HEAMP-ID: mp-818685 · Space group: Pnma (#62)
Basic Information
Formula
Cr2FeNO8
MP-ID
mp-818685
Elements
4
Sites
48
Density
2.7496
g/cm³
Volume
729.15
ų
Cell a
5.5870
Å
Cell b
8.8271
Å
Cell c
14.7848
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 11.68 | 7.5791 | 65.6 | (0,1,1) |
| 15.64 | 5.6675 | 1.8 | (0,1,2) |
| 19.74 | 4.4972 | 30.4 | (1,1,1) |
| 19.92 | 4.4572 | 9.6 | (1,0,2) |
| 20.12 | 4.4136 | 3.7 | (0,2,0) |
| 20.64 | 4.3030 | 16.9 | (0,1,3) |
| 21.01 | 4.2291 | 1.5 | (0,2,1) |
| 22.34 | 3.9788 | 38.4 | (1,1,2) |
| 23.48 | 3.7895 | 3.1 | (0,2,2) |
| 24.08 | 3.6962 | 13.2 | (0,0,4) |
| 26.14 | 3.4094 | 34.2 | (0,1,4) |
| 26.14 | 3.4091 | 1.1 | (1,1,3) |
| 26.43 | 3.3720 | 14.7 | (1,2,1) |
| 27.12 | 3.2878 | 5.1 | (0,2,3) |
| 28.46 | 3.1362 | 100.0 | (1,2,2) |
| 28.96 | 3.0827 | 7.6 | (1,0,4) |
| 30.72 | 2.9103 | 4.5 | (1,1,4) |
| 30.99 | 2.8858 | 1.1 | (0,3,1) |
| 32.04 | 2.7935 | 25.2 | (2,0,0) |
| 32.76 | 2.7338 | 3.0 | (0,3,2) |
| 34.32 | 2.6132 | 2.6 | (2,0,2) |
| 34.45 | 2.6034 | 3.8 | (1,3,0) |
| 35.00 | 2.5640 | 6.8 | (1,3,1) |
| 35.83 | 2.5060 | 3.2 | (1,1,5) |
Energy Properties
Formation Energy/atom
-0.89946
eV/atom
Energy/atom
-7.20764
eV/atom
Energy above Hull
0.6656
eV/atom
Uncorrected Energy
-6.2285
eV/atom
Volume/atom
15.19
ų
c/a Ratio
2.6463
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
33.2692
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.045630
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.083
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9831
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1734
J/mol·K
Ω Parameter
0.7718
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.794%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7362
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.889
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-818685
Reference Citation
The crystal structure and related material properties of Cr2FeNO8 were obtained from the Materials Project database (MP-ID: mp-818685, 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_Cr2FeNO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58702500
_cell_length_b 8.82712400
_cell_length_c 14.78475300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2FeNO8
_chemical_formula_sum 'Cr8 Fe4 N4 O32'
_cell_volume 729.14502267
_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
Cr Cr0 1 0.75000000 0.25788500 0.84025100 1.0
Cr Cr1 1 0.75000000 0.24211500 0.34025100 1.0
Cr Cr2 1 0.25000000 0.74211500 0.15974900 1.0
Cr Cr3 1 0.25000000 0.75788500 0.65974900 1.0
Cr Cr4 1 0.75000000 0.81653600 0.93439800 1.0
Cr Cr5 1 0.75000000 0.68346400 0.43439800 1.0
Cr Cr6 1 0.25000000 0.18346400 0.06560200 1.0
Cr Cr7 1 0.25000000 0.31653600 0.56560200 1.0
Fe Fe8 1 0.25000000 0.00456400 0.84287400 1.0
Fe Fe9 1 0.25000000 0.49543600 0.34287400 1.0
Fe Fe10 1 0.75000000 0.99543600 0.15712600 1.0
Fe Fe11 1 0.75000000 0.50456400 0.65712600 1.0
N N12 1 0.25000000 0.53189200 0.87372700 1.0
N N13 1 0.25000000 0.96810800 0.37372700 1.0
N N14 1 0.75000000 0.46810800 0.12627300 1.0
N N15 1 0.75000000 0.03189200 0.62627300 1.0
O O16 1 0.75000000 0.63994300 0.96201800 1.0
O O17 1 0.75000000 0.86005700 0.46201800 1.0
O O18 1 0.25000000 0.36005700 0.03798200 1.0
O O19 1 0.25000000 0.13994300 0.53798200 1.0
O O20 1 0.25000000 0.78623200 0.55283700 1.0
O O21 1 0.25000000 0.71376800 0.05283700 1.0
O O22 1 0.75000000 0.21376800 0.44716300 1.0
O O23 1 0.75000000 0.28623200 0.94716300 1.0
O O24 1 0.25000000 0.07238000 0.97390700 1.0
O O25 1 0.25000000 0.42762000 0.47390700 1.0
O O26 1 0.75000000 0.92762000 0.02609300 1.0
O O27 1 0.75000000 0.57238000 0.52609300 1.0
O O28 1 0.25000000 0.92562800 0.71452700 1.0
O O29 1 0.25000000 0.57437200 0.21452700 1.0
O O30 1 0.75000000 0.07437200 0.28547300 1.0
O O31 1 0.75000000 0.42562800 0.78547300 1.0
O O32 1 0.99539100 0.15505700 0.81203100 1.0
O O33 1 0.50460900 0.34494300 0.31203100 1.0
O O34 1 0.49539100 0.84494300 0.18796900 1.0
O O35 1 0.00460900 0.65505700 0.68796900 1.0
O O36 1 0.00460900 0.84494300 0.18796900 1.0
O O37 1 0.49539100 0.65505700 0.68796900 1.0
O O38 1 0.50460900 0.15505700 0.81203100 1.0
O O39 1 0.99539100 0.34494300 0.31203100 1.0
O O40 1 0.00545200 0.35307400 0.62976300 1.0
O O41 1 0.49454800 0.14692600 0.12976300 1.0
O O42 1 0.50545200 0.64692600 0.37023700 1.0
O O43 1 0.99454800 0.85307400 0.87023700 1.0
O O44 1 0.99454800 0.64692600 0.37023700 1.0
O O45 1 0.50545200 0.85307400 0.87023700 1.0
O O46 1 0.49454800 0.35307400 0.62976300 1.0
O O47 1 0.00545200 0.14692600 0.12976300 1.0
