Hf3Mn(Co4P3)2

High-Entropy Materials HEA

MP-ID: mp-3294356 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Hf3Mn(Co4P3)2

MP-ID

mp-3294356

Elements

Sites

Density

9.5443

g/cm³

Volume

434.16

Å³

Cell a

11.8162

Cell b

11.8586

Cell c

3.5820

α Angle

90.00

β Angle

90.00

γ Angle

120.12

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
8.62	10.2575	2.1	(1,-1,0)
8.65	10.2209	22.9	(1,0,0)
14.94	5.9293	12.1	(1,-2,0)
15.00	5.9081	1.9	(2,-1,0)
17.29	5.1288	3.3	(2,-2,0)
22.92	3.8810	17.3	(2,-3,0)
22.97	3.8710	9.5	(3,-2,0)
23.01	3.8651	6.6	(3,-1,0)
23.01	3.8651	6.6	(2,1,0)
26.06	3.4192	1.7	(3,-3,0)
26.16	3.4070	3.8	(3,0,0)
26.35	3.3818	35.6	(1,-1,1)
26.37	3.3804	3.1	(1,0,1)
29.13	3.0660	14.4	(1,-2,1)
29.15	3.0630	10.7	(2,-1,1)
30.14	2.9646	6.4	(2,-4,0)
30.26	2.9540	32.5	(4,-2,0)
30.44	2.9367	1.1	(2,-2,1)
31.42	2.8473	4.4	(3,-4,0)
31.48	2.8418	7.6	(4,-3,0)
31.55	2.8355	11.3	(4,-1,0)
34.10	2.6291	6.3	(3,-2,1)
34.13	2.6273	5.4	(3,-1,1)
36.32	2.4733	23.0	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.89770

eV/atom

Energy/atom

-18.12125

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1213

eV/atom

Volume/atom

12.06

Å³

c/a Ratio

0.3032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0804

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.6531

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3066

smaller = more stable mixing

VEC

6.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.037

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294356

Reference Citation

The crystal structure and related material properties of Hf3Mn(Co4P3)2 were obtained from the Materials Project database (MP-ID: mp-3294356, 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_Hf3Mn(Co4P3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.81621199
_cell_length_b   11.85855839
_cell_length_c   3.58202810
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.11862417
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mn(Co4P3)2
_chemical_formula_sum   'Hf6 Mn2 Co16 P12'
_cell_volume   434.15961271
_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
  Hf  Hf0  1  0.81926878  0.81875541  0.50000000  1.0
  Hf  Hf1  1  1.00000000  0.17499579  0.50000000  1.0
  Hf  Hf2  1  0.33319472  0.66547148  0.00000000  1.0
  Hf  Hf3  1  0.66680528  0.33227676  0.00000000  1.0
  Hf  Hf4  1  0.00000000  0.55599804  0.00000000  1.0
  Hf  Hf5  1  0.18073122  0.99948663  0.50000000  1.0
  Mn  Mn6  1  0.44602575  0.44476956  0.00000000  1.0
  Mn  Mn7  1  0.55397425  0.99874382  0.00000000  1.0
  Co  Co8  1  0.62448029  0.82135304  0.00000000  1.0
  Co  Co9  1  0.37551971  0.19687274  0.00000000  1.0
  Co  Co10  1  1.00000000  0.72161042  0.50000000  1.0
  Co  Co11  1  0.28475310  0.28426297  0.50000000  1.0
  Co  Co12  1  0.87164938  0.35296037  0.50000000  1.0
  Co  Co13  1  0.71524690  0.99950887  0.50000000  1.0
  Co  Co14  1  0.81926751  0.62937519  0.00000000  1.0
  Co  Co15  1  0.18073249  0.81010768  0.00000000  1.0
  Co  Co16  1  0.35837962  0.87367666  0.50000000  1.0
  Co  Co17  1  0.12835062  0.48131099  0.50000000  1.0
  Co  Co18  1  0.64162038  0.51529804  0.50000000  1.0
  Co  Co19  1  0.00000000  0.00163224  0.00000000  1.0
  Co  Co20  1  0.51558480  0.64443594  0.50000000  1.0
  Co  Co21  1  0.48441520  0.12885214  0.50000000  1.0
  Co  Co22  1  0.19778456  0.37388795  0.00000000  1.0
  Co  Co23  1  0.80221544  0.17610339  0.00000000  1.0
  P  P24  1  1.00000000  0.34377572  0.00000000  1.0
  P  P25  1  0.82437834  0.51599829  0.50000000  1.0
  P  P26  1  0.68494753  0.16776566  0.50000000  1.0
  P  P27  1  0.17798152  0.17639112  0.00000000  1.0
  P  P28  1  0.64211476  0.64591506  0.00000000  1.0
  P  P29  1  0.82201848  0.99840960  0.00000000  1.0
  P  P30  1  0.51667199  0.83083452  0.50000000  1.0
  P  P31  1  0.17562166  0.69161895  0.50000000  1.0
  P  P32  1  0.35788524  0.00380131  0.00000000  1.0
  P  P33  1  0.48332801  0.31416453  0.50000000  1.0
  P  P34  1  0.00000000  0.82676100  0.00000000  1.0
  P  P35  1  0.31505247  0.48281613  0.50000000  1.0

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