Na5Co15(P3Rh)4

高熵材料 HEA

MP-ID: mp-3295315 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Na5Co15(P3Rh)4

MP-ID

mp-3295315

Elements

Sites

Density

6.6731

g/cm³

Volume

443.50

Å³

Cell a

11.8805

Cell b

11.8805

Cell c

3.6282

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.59	10.2888	9.2	(1,0,-1,0)
14.91	5.9403	46.8	(2,-1,-1,0)
17.24	5.1444	26.8	(2,0,-2,0)
22.87	3.8888	7.7	(2,1,-3,0)
22.87	3.8888	15.5	(3,-1,-2,0)
24.54	3.6282	3.9	(0,0,0,1)
26.04	3.4217	7.4	(1,0,-1,1)
28.83	3.0963	2.5	(2,-1,-1,1)
30.09	2.9701	10.5	(4,-2,-2,0)
30.14	2.9650	9.3	(2,0,-2,1)
31.35	2.8536	2.2	(4,-1,-3,0)
33.79	2.6529	14.9	(3,-1,-2,1)
34.88	2.5722	4.3	(4,0,-4,0)
36.04	2.4924	1.3	(3,0,-3,1)
38.13	2.3604	2.6	(5,-2,-3,0)
39.20	2.2983	50.0	(2,2,-4,1)
39.20	2.2983	100.0	(4,-2,-2,1)
40.16	2.2452	11.4	(5,-1,-4,0)
40.21	2.2430	41.2	(4,-1,-3,1)
44.00	2.0578	9.1	(5,0,-5,0)
45.83	1.9801	10.2	(6,-3,-3,0)
46.72	1.9444	3.1	(6,-2,-4,0)
47.63	1.9092	31.8	(5,-1,-4,1)
49.31	1.8479	24.6	(6,-1,-5,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.55654

eV/atom

Energy/atom

-12.24833

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2483

eV/atom

Volume/atom

12.32

Å³

c/a Ratio

0.3054

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1828

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.417

Element Family

3d-TM

Solute Fraction

0.583

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2493

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3867

J/mol·K

Ω Parameter

0.6844

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.614%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4182

smaller = more stable mixing

VEC

6.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.339

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9012

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmsx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295315

Reference Citation

The crystal structure and related material properties of Na5Co15(P3Rh)4 were obtained from the Materials Project database (MP-ID: mp-3295315, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Na5Co15(P3Rh)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.88050472
_cell_length_b   11.88050543
_cell_length_c   3.62820330
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Co15(P3Rh)4
_chemical_formula_sum   'Na5 Co15 P12 Rh4'
_cell_volume   443.49841728
_cell_formula_units_Z   1
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
  Na  Na0  1  0.00000000  0.18231969  0.50000000  1.0
  Na  Na1  1  0.81768031  0.81768031  0.50000000  1.0
  Na  Na2  1  0.18231969  0.00000000  0.50000000  1.0
  Na  Na3  1  0.66666700  0.33333300  0.00000000  1.0
  Na  Na4  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co5  1  0.80271654  0.18093777  0.00000000  1.0
  Co  Co6  1  0.37822224  0.19728346  0.00000000  1.0
  Co  Co7  1  0.64471643  0.51967057  0.50000000  1.0
  Co  Co8  1  0.87495414  0.35528357  0.50000000  1.0
  Co  Co9  1  0.35528357  0.87495414  0.50000000  1.0
  Co  Co10  1  0.51967057  0.64471643  0.50000000  1.0
  Co  Co11  1  0.12504586  0.48032943  0.50000000  1.0
  Co  Co12  1  0.81906223  0.62177776  0.00000000  1.0
  Co  Co13  1  0.62177776  0.81906223  0.00000000  1.0
  Co  Co14  1  0.18093777  0.80271654  0.00000000  1.0
  Co  Co15  1  0.19728346  0.37822224  0.00000000  1.0
  Co  Co16  1  0.00000000  0.71204072  0.50000000  1.0
  Co  Co17  1  0.28795928  0.28795928  0.50000000  1.0
  Co  Co18  1  0.71204072  0.00000000  0.50000000  1.0
  Co  Co19  1  0.48032943  0.12504586  0.50000000  1.0
  P  P20  1  0.48310499  0.31349719  0.50000000  1.0
  P  P21  1  0.81205058  0.00000000  0.00000000  1.0
  P  P22  1  0.18794942  0.18794942  0.00000000  1.0
  P  P23  1  0.00000000  0.81205058  0.00000000  1.0
  P  P24  1  0.35978580  1.00000000  0.00000000  1.0
  P  P25  1  0.68650281  0.16960780  0.50000000  1.0
  P  P26  1  0.83039220  0.51689501  0.50000000  1.0
  P  P27  1  0.51689501  0.83039220  0.50000000  1.0
  P  P28  1  0.16960780  0.68650281  0.50000000  1.0
  P  P29  1  0.31349719  0.48310499  0.50000000  1.0
  P  P30  1  1.00000000  0.35978580  0.00000000  1.0
  P  P31  1  0.64021420  0.64021420  0.00000000  1.0
  Rh  Rh32  1  0.00000000  0.54930156  0.00000000  1.0
  Rh  Rh33  1  0.45069844  0.45069844  0.00000000  1.0
  Rh  Rh34  1  0.54930156  0.00000000  0.00000000  1.0
  Rh  Rh35  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link