Er7Pa(ReB6)4

High-Entropy Materials HEA

MP-ID: mp-3294391 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Er7Pa(ReB6)4

MP-ID

mp-3294391

Elements

Sites

Density

10.4222

g/cm³

Volume

383.36

Å³

Cell a

3.6672

Cell b

9.1082

Cell c

11.4774

α Angle

90.17

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
7.70	11.4773	1.2	(0,0,1)
12.39	7.1449	1.1	(0,1,-1)
15.44	5.7387	2.5	(0,0,2)
18.30	4.8488	1.1	(0,1,2)
24.27	3.6672	100.0	(1,0,0)
30.43	2.9373	18.3	(0,3,-1)
30.47	2.9336	14.7	(0,2,-3)
30.48	2.9330	16.6	(0,3,1)
30.56	2.9250	15.1	(0,2,3)
31.17	2.8693	20.2	(0,0,4)
32.69	2.7391	13.9	(0,1,-4)
32.75	2.7344	15.8	(0,1,4)
33.35	2.6869	12.4	(0,3,-2)
33.43	2.6803	10.5	(0,3,2)
37.77	2.3817	6.2	(0,3,-3)
37.89	2.3748	6.9	(0,3,3)
39.30	2.2926	21.9	(1,3,-1)
39.33	2.2908	17.8	(1,2,-3)
39.34	2.2905	20.0	(1,3,1)
39.40	2.2867	18.3	(1,2,3)
39.58	2.2771	4.6	(0,4,0)
39.89	2.2598	24.9	(1,0,4)
40.50	2.2274	1.7	(0,1,-5)
40.56	2.2243	1.2	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.74046

eV/atom

Energy/atom

-20.19293

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1929

eV/atom

Volume/atom

10.65

Å³

c/a Ratio

3.1297

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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

0.9324

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7521

J/mol·K

Ω Parameter

6.1927

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.403%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3164

smaller = more stable mixing

VEC

5.257

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.944

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6726

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294391

Reference Citation

The crystal structure and related material properties of Er7Pa(ReB6)4 were obtained from the Materials Project database (MP-ID: mp-3294391, 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_Er7Pa(ReB6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66721427
_cell_length_b   9.10823934
_cell_length_c   11.47735202
_cell_angle_alpha   90.17045141
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er7Pa(ReB6)4
_chemical_formula_sum   'Er7 Pa1 Re4 B24'
_cell_volume   383.36327014
_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
  Er  Er0  1  0.00000000  0.67891216  0.58731086  1.0
  Er  Er1  1  0.00000000  0.82341972  0.08462878  1.0
  Er  Er2  1  0.00000000  0.17563615  0.91386314  1.0
  Er  Er3  1  0.00000000  0.94213055  0.37141132  1.0
  Er  Er4  1  0.00000000  0.05515951  0.62980135  1.0
  Er  Er5  1  0.00000000  0.44365645  0.12723962  1.0
  Er  Er6  1  0.00000000  0.55747261  0.87059325  1.0
  Pa  Pa7  1  0.00000000  0.32324191  0.41418526  1.0
  Re  Re8  1  0.00000000  0.63522036  0.32192868  1.0
  Re  Re9  1  0.00000000  0.36244707  0.67625745  1.0
  Re  Re10  1  0.00000000  0.14057167  0.18173279  1.0
  Re  Re11  1  0.00000000  0.86233560  0.82109464  1.0
  B  B12  1  0.50000000  0.55322159  0.43229813  1.0
  B  B13  1  0.50000000  0.44607259  0.56721468  1.0
  B  B14  1  0.50000000  0.05347751  0.06736154  1.0
  B  B15  1  0.50000000  0.94724210  0.93364983  1.0
  B  B16  1  0.50000000  0.74878609  0.41896516  1.0
  B  B17  1  0.50000000  0.25080362  0.58147720  1.0
  B  B18  1  0.50000000  0.24858950  0.08016348  1.0
  B  B19  1  0.50000000  0.75125210  0.91915305  1.0
  B  B20  1  0.50000000  0.79142133  0.26572770  1.0
  B  B21  1  0.50000000  0.20816228  0.73500840  1.0
  B  B22  1  0.50000000  0.29176137  0.23403172  1.0
  B  B23  1  0.50000000  0.70821901  0.76573036  1.0
  B  B24  1  0.50000000  0.63117551  0.18451340  1.0
  B  B25  1  0.50000000  0.36969507  0.81407028  1.0
  B  B26  1  0.50000000  0.13112216  0.31468150  1.0
  B  B27  1  0.50000000  0.86913256  0.68619011  1.0
  B  B28  1  0.50000000  0.98175566  0.21224427  1.0
  B  B29  1  0.50000000  0.01818661  0.78823330  1.0
  B  B30  1  0.50000000  0.48277841  0.28679328  1.0
  B  B31  1  0.50000000  0.51849500  0.71291471  1.0
  B  B32  1  0.50000000  0.60260855  0.02798234  1.0
  B  B33  1  0.50000000  0.39766183  0.97063825  1.0
  B  B34  1  0.50000000  0.10344478  0.47138369  1.0
  B  B35  1  0.50000000  0.89473397  0.52952547  1.0

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