Pr11Nd(PtBr3)4

High-Entropy Materials HEA

MP-ID: mp-3294298 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Pr11Nd(PtBr3)4

MP-ID

mp-3294298

Elements

Sites

Density

6.2979

g/cm³

Volume

905.27

Å³

Cell a

10.5594

Cell b

10.5465

Cell c

10.5560

α Angle

109.85

β Angle

109.29

γ Angle

109.25

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
10.23	8.6450	15.8	(1,0,0)
10.24	8.6350	15.3	(0,1,-1)
10.27	8.6103	32.1	(0,0,1)
10.28	8.6044	15.8	(0,1,0)
10.28	8.6044	15.8	(1,-1,0)
23.01	3.8653	2.9	(2,1,-1)
23.03	3.8626	1.4	(1,-2,2)
23.03	3.8626	1.4	(1,2,-2)
23.03	3.8618	1.5	(1,-1,2)
23.03	3.8618	1.5	(2,1,-2)
23.04	3.8602	3.0	(2,-2,1)
23.17	3.8385	1.3	(1,-1,-2)
23.17	3.8385	1.3	(2,-1,-2)
23.18	3.8370	1.3	(1,-2,-1)
23.18	3.8370	1.3	(2,-2,-1)
29.24	3.0547	100.0	(2,2,-2)
29.46	3.0317	48.5	(2,-2,-2)
31.05	2.8798	2.3	(2,-1,2)
31.06	2.8792	2.2	(3,-2,1)
31.07	2.8786	1.1	(1,-2,3)
31.07	2.8786	1.1	(2,2,-3)
31.08	2.8775	1.1	(2,-3,2)
31.08	2.8775	1.1	(1,3,-2)
31.26	2.8614	1.0	(2,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.71215

eV/atom

Energy/atom

-27.35211

eV/atom

Energy above Hull

0.0006

eV/atom

Uncorrected Energy

-27.3521

eV/atom

Volume/atom

32.33

Å³

c/a Ratio

0.9997

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0056

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1272

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3713

J/mol·K

Ω Parameter

6.9727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8507

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.245

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8131

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294298

Reference Citation

The crystal structure and related material properties of Pr11Nd(PtBr3)4 were obtained from the Materials Project database (MP-ID: mp-3294298, 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_Pr11Nd(PtBr3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.55940352
_cell_length_b   10.54652866
_cell_length_c   10.55602754
_cell_angle_alpha   109.84718417
_cell_angle_beta   109.28642013
_cell_angle_gamma   109.24986031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr11Nd(PtBr3)4
_chemical_formula_sum   'Pr11 Nd1 Pt4 Br12'
_cell_volume   905.27004824
_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
  Pr  Pr0  1  0.75019723  0.23666329  0.26347793  1.0
  Pr  Pr1  1  0.75019723  0.01353295  0.48671930  1.0
  Pr  Pr2  1  0.23726698  0.47162628  0.48505091  1.0
  Pr  Pr3  1  0.26319668  0.74792914  0.23449252  1.0
  Pr  Pr4  1  0.02703539  0.26351720  0.01351720  1.0
  Pr  Pr5  1  0.01371344  0.02835590  0.26585530  1.0
  Pr  Pr6  1  0.48650781  0.75171347  0.01512270  1.0
  Pr  Pr7  1  0.48650781  0.23479435  0.47138511  1.0
  Pr  Pr8  1  0.01371344  0.48535654  0.74785713  1.0
  Pr  Pr9  1  0.26319668  0.01526654  0.02870416  1.0
  Pr  Pr10  1  0.23726698  0.26564069  0.75221607  1.0
  Nd  Nd11  1  0.47078833  0.48539466  0.23539466  1.0
  Pt  Pt12  1  0.25019812  0.25026632  0.25004751  1.0
  Pt  Pt13  1  0.50001793  0.00000897  0.25000897  1.0
  Pt  Pt14  1  0.00044874  0.25022437  0.50022437  1.0
  Pt  Pt15  1  0.25019812  0.49993180  0.00014962  1.0
  Br  Br16  1  0.25019169  0.75539790  0.74492393  1.0
  Br  Br17  1  0.51053514  0.50526807  0.75526807  1.0
  Br  Br18  1  0.98995747  0.74497874  0.99497874  1.0
  Br  Br19  1  0.74517671  0.25064711  0.75559639  1.0
  Br  Br20  1  0.99492393  0.98928365  0.74446437  1.0
  Br  Br21  1  0.25019169  0.99479379  0.50526776  1.0
  Br  Br22  1  0.75330731  0.51032751  0.50321371  1.0
  Br  Br23  1  0.50593010  0.25200145  0.99686196  1.0
  Br  Br24  1  0.75330731  0.74297980  0.25009360  1.0
  Br  Br25  1  0.74517671  0.99452960  0.98958133  1.0
  Br  Br26  1  0.99492393  0.50563928  0.25045857  1.0
  Br  Br27  1  0.50593010  0.75392865  0.50906914  1.0

Get direct link