PrHoReB6

高熵材料 HEA

MP-ID: mp-3293113 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

PrHoReB6

MP-ID

mp-3293113

Elements

Sites

Density

9.1177

g/cm³

Volume

405.70

Å³

Cell a

3.7372

Cell b

9.2521

Cell c

11.7333

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
15.10	5.8666	7.7	(0,0,2)
17.90	4.9546	7.1	(0,1,2)
20.64	4.3036	1.6	(0,2,1)
23.81	3.7372	100.0	(1,0,0)
28.31	3.1520	2.6	(1,0,2)
29.92	2.9867	28.6	(0,2,3)
29.95	2.9836	2.7	(1,1,2)
29.96	2.9827	31.4	(0,3,1)
30.47	2.9333	18.3	(0,0,4)
32.01	2.7962	30.8	(0,1,4)
32.81	2.7298	24.0	(0,3,2)
36.26	2.4773	1.5	(0,2,4)
37.12	2.4217	15.1	(0,3,3)
38.59	2.3332	34.9	(1,2,3)
38.62	2.3313	37.7	(1,3,1)
38.94	2.3130	5.0	(0,4,0)
39.04	2.3075	22.8	(1,0,4)
39.62	2.2746	3.8	(0,1,5)
39.72	2.2693	3.0	(0,4,1)
40.28	2.2389	38.8	(1,1,4)
40.94	2.2044	31.1	(1,3,2)
41.99	2.1518	1.8	(0,4,2)
42.53	2.1255	1.8	(0,3,4)
43.85	2.0648	2.3	(1,2,4)

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Energy Properties

Formation Energy/atom

-0.62620

eV/atom

Energy/atom

-18.26776

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2678

eV/atom

Volume/atom

11.27

Å³

c/a Ratio

3.1396

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0067

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

6.4483

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3527

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.944

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293113

Reference Citation

The crystal structure and related material properties of PrHoReB6 were obtained from the Materials Project database (MP-ID: mp-3293113, 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_PrHoReB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73723644
_cell_length_b   9.25204538
_cell_length_c   11.73327871
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrHoReB6
_chemical_formula_sum   'Pr4 Ho4 Re4 B24'
_cell_volume   405.70253032
_cell_formula_units_Z   4
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  0.00000000  0.32340624  0.41480655  1.0
  Pr  Pr1  1  0.00000000  0.67659376  0.58519345  1.0
  Pr  Pr2  1  0.00000000  0.82340624  0.08519345  1.0
  Pr  Pr3  1  0.00000000  0.17659376  0.91480655  1.0
  Ho  Ho4  1  0.00000000  0.94244357  0.36795431  1.0
  Ho  Ho5  1  0.00000000  0.05755643  0.63204569  1.0
  Ho  Ho6  1  0.00000000  0.44244357  0.13204569  1.0
  Ho  Ho7  1  0.00000000  0.55755643  0.86795431  1.0
  Re  Re8  1  0.00000000  0.63961582  0.31856953  1.0
  Re  Re9  1  0.00000000  0.36038418  0.68143047  1.0
  Re  Re10  1  0.00000000  0.13961582  0.18143047  1.0
  Re  Re11  1  0.00000000  0.86038418  0.81856953  1.0
  B  B12  1  0.50000000  0.55607405  0.42927621  1.0
  B  B13  1  0.50000000  0.44392595  0.57072379  1.0
  B  B14  1  0.50000000  0.05607405  0.07072379  1.0
  B  B15  1  0.50000000  0.94392595  0.92927621  1.0
  B  B16  1  0.50000000  0.75014065  0.41459668  1.0
  B  B17  1  0.50000000  0.24985935  0.58540332  1.0
  B  B18  1  0.50000000  0.25014065  0.08540332  1.0
  B  B19  1  0.50000000  0.74985935  0.91459668  1.0
  B  B20  1  0.50000000  0.79096558  0.26576653  1.0
  B  B21  1  0.50000000  0.20903442  0.73423347  1.0
  B  B22  1  0.50000000  0.29096558  0.23423347  1.0
  B  B23  1  0.50000000  0.70903442  0.76576653  1.0
  B  B24  1  0.50000000  0.62924901  0.18666839  1.0
  B  B25  1  0.50000000  0.37075099  0.81333161  1.0
  B  B26  1  0.50000000  0.12924901  0.31333161  1.0
  B  B27  1  0.50000000  0.87075099  0.68666839  1.0
  B  B28  1  0.50000000  0.98481931  0.21326871  1.0
  B  B29  1  0.50000000  0.01518069  0.78673129  1.0
  B  B30  1  0.50000000  0.48481931  0.28673129  1.0
  B  B31  1  0.50000000  0.51518069  0.71326871  1.0
  B  B32  1  0.50000000  0.59438919  0.02588594  1.0
  B  B33  1  0.50000000  0.40561081  0.97411406  1.0
  B  B34  1  0.50000000  0.09438919  0.47411406  1.0
  B  B35  1  0.50000000  0.90561081  0.52588594  1.0

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