Dy3Pa(ReB6)2

High-Entropy Materials HEA

MP-ID: mp-3293267 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Dy3Pa(ReB6)2

MP-ID

mp-3293267

Elements

Sites

Density

10.3666

g/cm³

Volume

391.06

Å³

Cell a

3.7042

Cell b

9.1657

Cell c

11.5185

α Angle

90.36

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
7.68	11.5183	4.6	(0,0,1)
12.30	7.1942	3.0	(0,1,-1)
15.39	5.7592	1.3	(0,0,2)
24.02	3.7042	100.0	(1,0,0)
24.91	3.5750	1.1	(0,2,2)
30.22	2.9577	19.8	(0,3,-1)
30.27	2.9523	14.8	(0,2,-3)
30.31	2.9484	16.6	(0,3,1)
30.47	2.9339	15.5	(0,2,3)
31.06	2.8796	20.2	(0,0,4)
32.53	2.7522	12.7	(0,1,-4)
32.66	2.7422	16.9	(0,1,4)
33.10	2.7060	12.7	(0,3,-2)
33.28	2.6919	8.8	(0,3,2)
34.88	2.5723	1.1	(1,2,2)
37.50	2.3981	5.6	(0,3,-3)
37.75	2.3833	7.1	(0,3,3)
38.97	2.3113	23.9	(1,3,-1)
39.01	2.3087	18.2	(1,2,-3)
39.05	2.3069	20.4	(1,3,1)
39.17	2.2999	18.9	(1,2,3)
39.32	2.2914	4.5	(0,4,0)
39.64	2.2734	24.9	(1,0,4)
40.31	2.2375	1.9	(0,1,-5)

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Energy Properties

Formation Energy/atom

-0.71730

eV/atom

Energy/atom

-21.03836

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0384

eV/atom

Volume/atom

10.86

Å³

c/a Ratio

3.1096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

6.4136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.578%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3118

smaller = more stable mixing

VEC

4.706

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.944

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjsd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293267

Reference Citation

The crystal structure and related material properties of Dy3Pa(ReB6)2 were obtained from the Materials Project database (MP-ID: mp-3293267, 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_Dy3Pa(ReB6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70416063
_cell_length_b   9.16568441
_cell_length_c   11.51853831
_cell_angle_alpha   90.36286634
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Pa(ReB6)2
_chemical_formula_sum   'Dy6 Pa2 Re4 B24'
_cell_volume   391.05997863
_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
  Dy  Dy0  1  0.00000000  0.82438865  0.08543611  1.0
  Dy  Dy1  1  0.00000000  0.17561135  0.91456389  1.0
  Dy  Dy2  1  0.00000000  0.94476505  0.37286465  1.0
  Dy  Dy3  1  0.00000000  0.05523495  0.62713535  1.0
  Dy  Dy4  1  0.00000000  0.44375012  0.12642574  1.0
  Dy  Dy5  1  0.00000000  0.55624988  0.87357426  1.0
  Pa  Pa6  1  0.00000000  0.32220848  0.41291743  1.0
  Pa  Pa7  1  0.00000000  0.67779152  0.58708257  1.0
  Re  Re8  1  0.00000000  0.63506253  0.32554452  1.0
  Re  Re9  1  0.00000000  0.36493747  0.67445548  1.0
  Re  Re10  1  0.00000000  0.14058329  0.18203056  1.0
  Re  Re11  1  0.00000000  0.85941671  0.81796944  1.0
  B  B12  1  0.50000000  0.55296837  0.43313355  1.0
  B  B13  1  0.50000000  0.44703163  0.56686645  1.0
  B  B14  1  0.50000000  0.05349367  0.06761707  1.0
  B  B15  1  0.50000000  0.94650633  0.93238293  1.0
  B  B16  1  0.50000000  0.74733043  0.41965916  1.0
  B  B17  1  0.50000000  0.25266957  0.58034084  1.0
  B  B18  1  0.50000000  0.24740519  0.08021523  1.0
  B  B19  1  0.50000000  0.75259481  0.91978477  1.0
  B  B20  1  0.50000000  0.79105116  0.26634676  1.0
  B  B21  1  0.50000000  0.20894884  0.73365324  1.0
  B  B22  1  0.50000000  0.29218864  0.23338433  1.0
  B  B23  1  0.50000000  0.70781136  0.76661567  1.0
  B  B24  1  0.50000000  0.63188380  0.18611469  1.0
  B  B25  1  0.50000000  0.36811620  0.81388531  1.0
  B  B26  1  0.50000000  0.13273836  0.31351375  1.0
  B  B27  1  0.50000000  0.86726164  0.68648625  1.0
  B  B28  1  0.50000000  0.98278690  0.21245349  1.0
  B  B29  1  0.50000000  0.01721310  0.78754651  1.0
  B  B30  1  0.50000000  0.48323632  0.28682671  1.0
  B  B31  1  0.50000000  0.51676368  0.71317329  1.0
  B  B32  1  0.50000000  0.60714974  0.03018731  1.0
  B  B33  1  0.50000000  0.39285026  0.96981269  1.0
  B  B34  1  0.50000000  0.11470650  0.46817216  1.0
  B  B35  1  0.50000000  0.88529350  0.53182784  1.0

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