Pr6PtRhCl6

高熵材料 HEA

MP-ID: mp-3295607 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Pr6PtRhCl6

MP-ID

mp-3295607

Elements

Sites

Density

5.3922

g/cm³

Volume

835.25

Å³

Cell a

10.2168

Cell b

10.2168

Cell c

10.3356

α Angle

109.27

β Angle

109.27

γ Angle

109.42

Space Group

F222

Point Group

222

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
10.43	8.4843	40.2	(0,0,1)
10.56	8.3791	100.0	(1,0,0)
10.56	8.3791	50.0	(1,0,-1)
10.56	8.3791	50.0	(0,1,-1)
10.61	8.3391	60.0	(1,-1,0)
15.01	5.9027	1.8	(1,1,-1)
23.53	3.7811	7.1	(1,-1,-2)
23.53	3.7810	7.1	(1,-1,2)
23.67	3.7586	5.2	(1,-2,-1)
23.67	3.7586	5.2	(2,-1,1)
23.67	3.7586	5.2	(2,-1,-2)
23.67	3.7586	5.2	(1,-2,2)
23.78	3.7421	2.8	(2,-2,-1)
23.78	3.7421	2.8	(2,-2,1)
23.82	3.7360	4.6	(2,1,-1)
23.82	3.7360	4.6	(1,2,-1)
23.82	3.7360	4.6	(2,1,-2)
23.82	3.7360	4.6	(1,2,-2)
25.86	3.4448	7.8	(1,1,1)
25.86	3.4448	7.8	(1,1,-3)
26.17	3.4056	7.6	(3,-1,-1)
26.17	3.4056	7.6	(1,-3,1)
28.30	3.1540	1.2	(3,-2,-1)
30.05	2.9737	98.1	(2,-2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-1.82083

eV/atom

Energy/atom

-22.46099

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4610

eV/atom

Volume/atom

29.83

Å³

c/a Ratio

1.0116

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

16.1233

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.827%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9409

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfned

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295607

Reference Citation

The crystal structure and related material properties of Pr6PtRhCl6 were obtained from the Materials Project database (MP-ID: mp-3295607, 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_Pr6PtRhCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.21679827
_cell_length_b   10.21678847
_cell_length_c   10.33563993
_cell_angle_alpha   109.26577192
_cell_angle_beta   109.26591273
_cell_angle_gamma   109.41554638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6PtRhCl6
_chemical_formula_sum   'Pr12 Pt2 Rh2 Cl12'
_cell_volume   835.25477833
_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
  Pr  Pr0  1  0.48098863  0.48747569  0.24313173  1.0
  Pr  Pr1  1  0.74429267  0.23784099  0.25686982  1.0
  Pr  Pr2  1  0.74711112  0.00880447  0.48664376  1.0
  Pr  Pr3  1  0.23954620  0.47784590  0.48667448  1.0
  Pr  Pr4  1  0.26216001  0.75570733  0.24313118  1.0
  Pr  Pr5  1  0.02215410  0.26045280  0.01332552  1.0
  Pr  Pr6  1  0.01252431  0.01901137  0.25686827  1.0
  Pr  Pr7  1  0.49119453  0.75288788  0.01335624  1.0
  Pr  Pr8  1  0.48938169  0.23935890  0.47868863  1.0
  Pr  Pr9  1  0.00961955  0.49038145  0.75000100  1.0
  Pr  Pr10  1  0.26064110  0.01061931  0.02131237  1.0
  Pr  Pr11  1  0.24039983  0.25959817  0.74999900  1.0
  Pt  Pt12  1  0.99852046  0.24851859  0.49705608  1.0
  Pt  Pt13  1  0.25148141  0.50147954  0.00294492  1.0
  Rh  Rh14  1  0.25130535  0.24869465  0.25000000  1.0
  Rh  Rh15  1  0.49868786  0.00131314  0.25000000  1.0
  Cl  Cl16  1  0.25121823  0.75034860  0.74987264  1.0
  Cl  Cl17  1  0.50051175  0.50137440  0.75016230  1.0
  Cl  Cl18  1  0.99654471  0.74667390  0.99691153  1.0
  Cl  Cl19  1  0.74965040  0.24878277  0.75012636  1.0
  Cl  Cl20  1  0.99862560  0.99948625  0.74983670  1.0
  Cl  Cl21  1  0.24977695  0.99965758  0.50309888  1.0
  Cl  Cl22  1  0.75332610  0.50345529  0.50308847  1.0
  Cl  Cl23  1  0.50034242  0.25022305  0.99690112  1.0
  Cl  Cl24  1  0.75170841  0.74829059  0.25000000  1.0
  Cl  Cl25  1  0.74913827  0.99915114  0.99828552  1.0
  Cl  Cl26  1  0.99829745  0.50170355  0.25000000  1.0
  Cl  Cl27  1  0.50084886  0.75086173  0.50171448  1.0

Get direct link