Ho6NbP12Rh17

高熵材料 HEA

MP-ID: mp-3293423 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Ho6NbP12Rh17

MP-ID

mp-3293423

Elements

Sites

Density

9.6640

g/cm³

Volume

550.46

Å³

Cell a

3.9162

Cell b

11.0915

Cell c

12.6726

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

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
23.78	3.7416	1.5	(1,0,1)
24.10	3.6928	1.8	(1,1,0)
25.12	3.5453	1.4	(1,1,1)
26.76	3.3313	2.1	(1,0,2)
27.94	3.1933	12.7	(0,3,2)
28.17	3.1682	8.2	(0,0,4)
28.78	3.1017	6.1	(1,2,1)
31.14	2.8719	1.0	(1,0,3)
32.17	2.7821	3.4	(0,3,3)
32.20	2.7802	2.7	(1,1,3)
32.28	2.7729	1.4	(0,4,0)
33.07	2.7088	2.2	(0,4,1)
34.09	2.6299	2.1	(1,3,1)
35.19	2.5502	3.7	(1,2,3)
35.33	2.5403	3.6	(0,4,2)
35.42	2.5345	1.9	(0,0,5)
36.30	2.4749	100.0	(1,3,2)
36.36	2.4708	2.1	(0,1,5)
36.48	2.4631	39.0	(1,0,4)
37.38	2.4057	4.3	(0,3,4)
37.40	2.4045	9.3	(1,1,4)
38.85	2.3181	2.6	(0,4,3)
39.08	2.3052	9.4	(0,2,5)
39.74	2.2680	5.8	(1,3,3)

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Energy Properties

Formation Energy/atom

-1.19831

eV/atom

Energy/atom

-21.76395

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7640

eV/atom

Volume/atom

15.29

Å³

c/a Ratio

3.2359

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0154

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.472

Element Family

4d-TM

Solute Fraction

0.528

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3007

J/mol·K

Ω Parameter

1.9078

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.374%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3862

smaller = more stable mixing

VEC

7.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.447

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293423

Reference Citation

The crystal structure and related material properties of Ho6NbP12Rh17 were obtained from the Materials Project database (MP-ID: mp-3293423, 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_Ho6NbP12Rh17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91622347
_cell_length_b   11.09152216
_cell_length_c   12.67262089
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho6NbP12Rh17
_chemical_formula_sum   'Ho6 Nb1 P12 Rh17'
_cell_volume   550.45910508
_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
  Ho  Ho0  1  0.00000000  0.50000000  0.52129361  1.0
  Ho  Ho1  1  0.50000000  0.00000000  0.47707706  1.0
  Ho  Ho2  1  0.50000000  0.81564432  0.20663810  1.0
  Ho  Ho3  1  0.50000000  0.18435568  0.20663810  1.0
  Ho  Ho4  1  0.00000000  0.68113461  0.79589803  1.0
  Ho  Ho5  1  0.00000000  0.31886539  0.79589803  1.0
  Nb  Nb6  1  0.50000000  0.50000000  0.15881899  1.0
  P  P7  1  0.50000000  0.31483793  0.61952304  1.0
  P  P8  1  0.50000000  0.68516207  0.61952304  1.0
  P  P9  1  0.00000000  0.18531465  0.38263425  1.0
  P  P10  1  0.00000000  0.81468535  0.38263425  1.0
  P  P11  1  0.50000000  0.50000000  0.87472244  1.0
  P  P12  1  0.00000000  0.00000000  0.12171516  1.0
  P  P13  1  0.50000000  0.84852787  0.88978567  1.0
  P  P14  1  0.50000000  0.15147213  0.88978567  1.0
  P  P15  1  0.00000000  0.65609097  0.10935549  1.0
  P  P16  1  0.00000000  0.34390903  0.10935549  1.0
  P  P17  1  0.50000000  0.50000000  0.35125760  1.0
  P  P18  1  0.00000000  0.00000000  0.64902752  1.0
  Rh  Rh19  1  0.00000000  0.50000000  0.98619892  1.0
  Rh  Rh20  1  0.50000000  0.00000000  0.01899796  1.0
  Rh  Rh21  1  0.50000000  0.29054736  0.43463386  1.0
  Rh  Rh22  1  0.50000000  0.70945264  0.43463386  1.0
  Rh  Rh23  1  0.00000000  0.19978570  0.56995880  1.0
  Rh  Rh24  1  0.00000000  0.80021430  0.56995880  1.0
  Rh  Rh25  1  0.50000000  0.87392037  0.71014855  1.0
  Rh  Rh26  1  0.50000000  0.12607963  0.71014855  1.0
  Rh  Rh27  1  0.00000000  0.62713831  0.29255110  1.0
  Rh  Rh28  1  0.00000000  0.37286169  0.29255110  1.0
  Rh  Rh29  1  0.50000000  0.33097507  0.98379968  1.0
  Rh  Rh30  1  0.50000000  0.66902493  0.98379968  1.0
  Rh  Rh31  1  0.00000000  0.16666610  0.01170497  1.0
  Rh  Rh32  1  0.00000000  0.83333390  0.01170497  1.0
  Rh  Rh33  1  0.00000000  0.00000000  0.83094635  1.0
  Rh  Rh34  1  0.50000000  0.50000000  0.69722653  1.0
  Rh  Rh35  1  0.00000000  0.00000000  0.29945582  1.0

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