YP2Rh3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293609 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

YP2Rh3

MP-ID

mp-3293609

Elements

Sites

Density

8.3102

g/cm³

Volume

550.98

Å³

Cell a

3.9295

Cell b

11.1048

Cell c

12.6268

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

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
7.00	12.6268	4.2	(0,0,1)
10.61	8.3388	5.5	(0,1,1)
14.03	6.3134	1.3	(0,0,2)
17.45	5.0827	2.0	(0,2,1)
21.11	4.2089	3.6	(0,0,3)
21.31	4.1694	1.4	(0,2,2)
26.72	3.3361	1.3	(1,0,2)
27.94	3.1932	8.9	(0,3,2)
28.27	3.1567	7.6	(0,0,4)
28.72	3.1088	2.9	(1,2,1)
31.14	2.8723	3.9	(1,0,3)
31.28	2.8596	3.4	(1,2,2)
32.20	2.7796	2.3	(0,3,3)
33.04	2.7114	1.1	(0,4,1)
35.18	2.5511	1.1	(1,2,3)
35.32	2.5414	1.8	(0,4,2)
35.55	2.5254	1.8	(0,0,5)
36.25	2.4781	100.0	(1,3,2)
36.49	2.4625	1.2	(0,1,5)
36.51	2.4610	34.8	(1,0,4)
37.43	2.4027	6.4	(1,1,4)
37.44	2.4019	4.3	(0,3,4)
38.86	2.3175	2.6	(0,4,3)
39.19	2.2988	6.0	(0,2,5)

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Energy Properties

Formation Energy/atom

-1.16179

eV/atom

Energy/atom

-19.61620

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6162

eV/atom

Volume/atom

15.31

Å³

c/a Ratio

3.2134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1655

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5458

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.458%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3837

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.481

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkfh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293609

Reference Citation

The crystal structure and related material properties of YP2Rh3 were obtained from the Materials Project database (MP-ID: mp-3293609, 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_YP2Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92945694
_cell_length_b   11.10481319
_cell_length_c   12.62683475
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YP2Rh3
_chemical_formula_sum   'Y6 P12 Rh18'
_cell_volume   550.98311163
_cell_formula_units_Z   6
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
  Y  Y0  1  0.00000000  0.50000000  0.52221847  1.0
  Y  Y1  1  0.50000000  0.00000000  0.47778153  1.0
  Y  Y2  1  0.50000000  0.81634364  0.20696555  1.0
  Y  Y3  1  0.50000000  0.18365636  0.20696555  1.0
  Y  Y4  1  0.00000000  0.68365636  0.79303445  1.0
  Y  Y5  1  0.00000000  0.31634364  0.79303445  1.0
  P  P6  1  0.50000000  0.50000000  0.87949264  1.0
  P  P7  1  0.00000000  0.00000000  0.12050736  1.0
  P  P8  1  0.50000000  0.50000000  0.35257954  1.0
  P  P9  1  0.00000000  0.00000000  0.64742046  1.0
  P  P10  1  0.50000000  0.31514836  0.61902620  1.0
  P  P11  1  0.50000000  0.68485164  0.61902620  1.0
  P  P12  1  0.00000000  0.18485164  0.38097380  1.0
  P  P13  1  0.00000000  0.81514836  0.38097380  1.0
  P  P14  1  0.50000000  0.84532397  0.89219482  1.0
  P  P15  1  0.50000000  0.15467603  0.89219482  1.0
  P  P16  1  0.00000000  0.65467603  0.10780518  1.0
  P  P17  1  0.00000000  0.34532397  0.10780518  1.0
  Rh  Rh18  1  0.50000000  0.50000000  0.17100064  1.0
  Rh  Rh19  1  0.00000000  0.00000000  0.82899936  1.0
  Rh  Rh20  1  0.50000000  0.50000000  0.70167386  1.0
  Rh  Rh21  1  0.00000000  0.00000000  0.29832614  1.0
  Rh  Rh22  1  0.00000000  0.50000000  0.98309812  1.0
  Rh  Rh23  1  0.50000000  0.00000000  0.01690188  1.0
  Rh  Rh24  1  0.50000000  0.33365084  0.99245982  1.0
  Rh  Rh25  1  0.50000000  0.66634916  0.99245982  1.0
  Rh  Rh26  1  0.00000000  0.16634916  0.00754018  1.0
  Rh  Rh27  1  0.00000000  0.83365084  0.00754018  1.0
  Rh  Rh28  1  0.50000000  0.29840158  0.43183258  1.0
  Rh  Rh29  1  0.50000000  0.70159842  0.43183258  1.0
  Rh  Rh30  1  0.00000000  0.20159842  0.56816742  1.0
  Rh  Rh31  1  0.00000000  0.79840158  0.56816742  1.0
  Rh  Rh32  1  0.50000000  0.87312655  0.71075666  1.0
  Rh  Rh33  1  0.50000000  0.12687345  0.71075666  1.0
  Rh  Rh34  1  0.00000000  0.62687345  0.28924334  1.0
  Rh  Rh35  1  0.00000000  0.37312655  0.28924334  1.0

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