Fe5B2P

高熵材料 HEA 传统材料 TRA

MP-ID: mp-9913 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Fe5B2P

MP-ID

mp-9913

Elements

Sites

Density

7.1237

g/cm³

Volume

154.70

Å³

Cell a

5.4887

Cell b

5.4887

Cell c

6.4360

α Angle

115.23

β Angle

115.23

γ Angle

90.00

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
22.91	3.8812	12.7	(1,-1,0)
22.91	3.8810	12.8	(1,1,-1)
28.83	3.0965	8.0	(1,1,0)
28.83	3.0963	8.0	(1,-1,1)
28.83	3.0963	8.0	(1,-1,-1)
28.84	3.0959	7.9	(1,1,-2)
32.63	2.7444	9.4	(2,0,-1)
32.63	2.7444	9.4	(0,2,-1)
34.95	2.5675	82.4	(0,0,2)
37.14	2.4205	14.3	(2,0,0)
37.14	2.4205	14.3	(0,2,0)
37.15	2.4202	28.5	(2,0,-2)
37.68	2.3875	51.0	(2,-1,0)
37.68	2.3875	51.0	(2,1,-1)
37.68	2.3875	51.0	(1,-2,0)
37.68	2.3875	51.0	(1,2,-1)
37.68	2.3874	51.0	(1,-2,1)
37.68	2.3874	51.0	(2,-1,-1)
37.68	2.3872	51.0	(2,1,-2)
37.68	2.3872	51.0	(1,2,-2)
42.20	2.1415	61.1	(1,1,1)
42.20	2.1413	61.2	(1,-1,2)
42.20	2.1413	61.2	(1,-1,-2)
42.21	2.1411	61.2	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.38727

eV/atom

Energy/atom

-8.02781

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2611

eV/atom

Volume/atom

9.67

Å³

c/a Ratio

1.1726

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.1440

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.143150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.625

Element Family

3d-TM

Solute Fraction

0.375

Interstitial Fraction

0.375

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.3460

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.330%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1331

smaller = more stable mixing

VEC

6.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnff aaadsvdp aaaekprs aaaetoek aaafxaeo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9913

Reference Citation

The crystal structure and related material properties of Fe5B2P were obtained from the Materials Project database (MP-ID: mp-9913, 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_Fe5B2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48873633
_cell_length_b   5.48873099
_cell_length_c   6.43594629
_cell_angle_alpha   115.23125888
_cell_angle_beta   115.23116786
_cell_angle_gamma   90.00240253
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5B2P
_chemical_formula_sum   'Fe10 B4 P2'
_cell_volume   154.69611953
_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
  Fe  Fe0  1  0.49999891  0.49999992  0.00000031  1.0
  Fe  Fe1  1  0.46884154  0.30931809  0.27803920  1.0
  Fe  Fe2  1  0.30933235  0.80933068  0.27810556  1.0
  Fe  Fe3  1  0.53115656  0.69068158  0.72195880  1.0
  Fe  Fe4  1  0.19068313  0.03115875  0.72195954  1.0
  Fe  Fe5  1  0.03128780  0.53128592  0.72196273  1.0
  Fe  Fe6  1  0.69066817  0.19066835  0.72189320  1.0
  Fe  Fe7  1  0.96871240  0.46871405  0.27803685  1.0
  Fe  Fe8  1  0.00000109  0.99999888  0.00000025  1.0
  Fe  Fe9  1  0.80931809  0.96883989  0.27804004  1.0
  B  B10  1  0.38374564  0.88374425  0.00003613  1.0
  B  B11  1  0.11626925  0.38373142  0.00000196  1.0
  B  B12  1  0.61625919  0.11625796  -0.00003129  1.0
  B  B13  1  0.88373013  0.61627153  0.00000181  1.0
  P  P14  1  0.24998436  0.25001010  0.49999402  1.0
  P  P15  1  0.75001337  0.74998762  0.50000091  1.0

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