FeCu2BO5
High-Entropy Materials HEAMP-ID: mp-1097047 · Space group: P1 (#1)
Basic Information
Formula
FeCu2BO5
MP-ID
mp-1097047
Elements
4
Sites
36
Density
4.9350
g/cm³
Volume
368.44
ų
Cell a
3.1455
Å
Cell b
9.7467
Å
Cell c
12.1492
Å
α Angle
89.43
°
β Angle
89.54
°
γ Angle
81.59
°
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 |
|---|---|---|---|
| 9.17 | 9.6416 | 1.2 | (0,1,0) |
| 11.67 | 7.5851 | 1.0 | (0,1,1) |
| 11.77 | 7.5197 | 1.2 | (0,1,-1) |
| 14.58 | 6.0742 | 1.8 | (0,0,2) |
| 17.18 | 5.1600 | 44.0 | (0,1,2) |
| 17.32 | 5.1188 | 47.2 | (0,1,-2) |
| 18.40 | 4.8208 | 48.0 | (0,2,0) |
| 23.76 | 3.7454 | 9.0 | (0,1,3) |
| 23.91 | 3.7217 | 9.2 | (0,1,-3) |
| 28.66 | 3.1144 | 2.2 | (0,2,3) |
| 28.67 | 3.1138 | 4.6 | (0,3,1) |
| 28.80 | 3.1002 | 6.5 | (0,3,-1) |
| 28.83 | 3.0964 | 1.4 | (1,1,0) |
| 28.92 | 3.0872 | 2.2 | (0,2,-3) |
| 29.41 | 3.0371 | 6.0 | (0,0,4) |
| 29.71 | 3.0073 | 12.7 | (1,1,1) |
| 29.85 | 2.9937 | 3.0 | (1,1,-1) |
| 31.37 | 2.8512 | 4.5 | (0,3,2) |
| 31.61 | 2.8304 | 3.6 | (0,3,-2) |
| 31.87 | 2.8079 | 100.0 | (1,2,0) |
| 32.24 | 2.7769 | 20.1 | (1,0,2) |
| 32.32 | 2.7697 | 15.2 | (1,-1,1) |
| 32.37 | 2.7654 | 9.1 | (1,-1,-1) |
| 32.42 | 2.7619 | 8.5 | (1,0,-2) |
Energy Properties
Formation Energy/atom
-1.61697
eV/atom
Energy/atom
-6.96004
eV/atom
Energy above Hull
0.0634
eV/atom
Uncorrected Energy
-6.3277
eV/atom
Volume/atom
10.23
ų
c/a Ratio
3.8625
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
21.9964
μB
Mag. Ordering
FiM
Mag. Sites
16
Magnetization/Volume
0.059700
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.111
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5533
J/mol·K
Ω Parameter
4.3214
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.877%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7582
smaller = more stable mixing
VEC
5.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.756
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1097047
Reference Citation
The crystal structure and related material properties of FeCu2BO5 were obtained from the Materials Project database (MP-ID: mp-1097047, 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_FeCu2BO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14545800
_cell_length_b 9.74670169
_cell_length_c 12.14921419
_cell_angle_alpha 89.42873780
_cell_angle_beta 89.53839224
_cell_angle_gamma 81.59407378
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCu2BO5
_chemical_formula_sum 'Fe4 Cu8 B4 O20'
_cell_volume 368.44081196
_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
Fe Fe0 1 0.93868000 0.23504200 0.88335800 1.0
Fe Fe1 1 0.08399800 0.27592200 0.37943500 1.0
Fe Fe2 1 0.05616200 0.76586900 0.11643900 1.0
Fe Fe3 1 0.00947100 0.99420800 0.50353500 1.0
Cu Cu4 1 0.93412300 0.72599900 0.61878600 1.0
Cu Cu5 1 0.99637400 0.50078900 0.99951900 1.0
Cu Cu6 1 0.54998500 0.50941300 0.21998900 1.0
Cu Cu7 1 0.48514100 0.99502300 0.72325800 1.0
Cu Cu8 1 0.43403500 0.48973600 0.77713600 1.0
Cu Cu9 1 0.52467500 0.00538600 0.27867800 1.0
Cu Cu10 1 0.49862500 0.99992500 0.00037700 1.0
Cu Cu11 1 0.49311600 0.50175500 0.50165700 1.0
B B12 1 0.03779600 0.23700400 0.13486100 1.0
B B13 1 0.94710400 0.26498600 0.63420700 1.0
B B14 1 0.96146900 0.76367500 0.86378700 1.0
B B15 1 0.05481900 0.73405200 0.36608800 1.0
O O16 1 0.48986700 0.09983600 0.85681600 1.0
O O17 1 0.51860000 0.40076400 0.35471300 1.0
O O18 1 0.50703500 0.90062600 0.14468100 1.0
O O19 1 0.43724200 0.59164200 0.64471100 1.0
O O20 1 0.04938600 0.16058300 0.03984500 1.0
O O21 1 0.92832800 0.33886600 0.53593400 1.0
O O22 1 0.94693600 0.84022100 0.96014600 1.0
O O23 1 0.05375700 0.65803000 0.46224200 1.0
O O24 1 0.96006700 0.38070800 0.13124500 1.0
O O25 1 0.04017600 0.12206800 0.63251900 1.0
O O26 1 0.04520800 0.61993300 0.86941800 1.0
O O27 1 0.97914000 0.87821800 0.36744700 1.0
O O28 1 0.61154400 0.63026200 0.08805200 1.0
O O29 1 0.55041600 0.89857700 0.57732800 1.0
O O30 1 0.38778400 0.37065800 0.91251100 1.0
O O31 1 0.49226200 0.10917200 0.42225400 1.0
O O32 1 0.12252500 0.66941100 0.26567300 1.0
O O33 1 0.90090400 0.82801700 0.76285800 1.0
O O34 1 0.87728100 0.33085100 0.73360900 1.0
O O35 1 0.09596900 0.17277000 0.23688700 1.0
