ErAlFeB6

高熵材料 HEA

MP-ID: mp-3295654 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

ErAlFeB6

MP-ID

mp-3295654

Elements

Sites

Density

6.5364

g/cm³

Volume

320.05

Å³

Cell a

3.3194

Cell b

8.7071

Cell c

11.0734

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
12.93	6.8446	89.2	(0,1,1)
16.01	5.5367	9.9	(0,0,2)
19.00	4.6721	73.9	(0,1,2)
20.40	4.3535	41.5	(0,2,0)
21.94	4.0517	2.8	(0,2,1)
26.04	3.4223	8.1	(0,2,2)
26.22	3.3984	2.6	(0,1,3)
26.86	3.3194	100.0	(1,0,0)
29.92	2.9867	27.5	(1,1,1)
31.42	2.8470	6.5	(1,0,2)
31.78	2.8154	72.8	(0,2,3)
31.88	2.8075	83.1	(0,3,1)
32.34	2.7684	17.7	(0,0,4)
33.11	2.7060	49.0	(1,1,2)
33.96	2.6397	25.4	(1,2,0)
33.98	2.6382	72.6	(0,1,4)
34.90	2.5706	10.3	(0,3,2)
34.94	2.5677	4.4	(1,2,1)
37.76	2.3827	7.9	(1,2,2)
38.54	2.3361	2.8	(0,2,4)
39.50	2.2815	5.5	(0,3,3)
41.48	2.1768	5.1	(0,4,0)
42.08	2.1471	89.0	(1,2,3)
42.16	2.1436	99.2	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.46698

eV/atom

Energy/atom

-11.48354

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.4835

eV/atom

Volume/atom

8.89

Å³

c/a Ratio

3.3360

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3233

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001010

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

1.1243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.211%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2664

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.358

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295654

Reference Citation

The crystal structure and related material properties of ErAlFeB6 were obtained from the Materials Project database (MP-ID: mp-3295654, 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_ErAlFeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31939886
_cell_length_b   8.70706980
_cell_length_c   11.07343491
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErAlFeB6
_chemical_formula_sum   'Er4 Al4 Fe4 B24'
_cell_volume   320.04704661
_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
  Er  Er0  1  0.00000000  0.82181294  0.08447140  1.0
  Er  Er1  1  0.00000000  0.17818706  0.91552860  1.0
  Er  Er2  1  0.00000000  0.32181294  0.41552860  1.0
  Er  Er3  1  0.00000000  0.67818706  0.58447140  1.0
  Al  Al4  1  0.00000000  0.44592337  0.12544046  1.0
  Al  Al5  1  0.00000000  0.55407663  0.87455954  1.0
  Al  Al6  1  0.00000000  0.94592337  0.37455954  1.0
  Al  Al7  1  0.00000000  0.05407663  0.62544046  1.0
  Fe  Fe8  1  0.00000000  0.14261027  0.18409760  1.0
  Fe  Fe9  1  0.00000000  0.85738973  0.81590240  1.0
  Fe  Fe10  1  0.00000000  0.64261027  0.31590240  1.0
  Fe  Fe11  1  0.00000000  0.35738973  0.68409760  1.0
  B  B12  1  0.50000000  0.05723549  0.06956785  1.0
  B  B13  1  0.50000000  0.94276451  0.93043215  1.0
  B  B14  1  0.50000000  0.55723549  0.43043215  1.0
  B  B15  1  0.50000000  0.44276451  0.56956785  1.0
  B  B16  1  0.50000000  0.25520370  0.08354942  1.0
  B  B17  1  0.50000000  0.74479630  0.91645058  1.0
  B  B18  1  0.50000000  0.75520370  0.41645058  1.0
  B  B19  1  0.50000000  0.24479630  0.58354942  1.0
  B  B20  1  0.50000000  0.29415873  0.23589344  1.0
  B  B21  1  0.50000000  0.70584127  0.76410656  1.0
  B  B22  1  0.50000000  0.79415873  0.26410656  1.0
  B  B23  1  0.50000000  0.20584127  0.73589344  1.0
  B  B24  1  0.50000000  0.12739015  0.31812130  1.0
  B  B25  1  0.50000000  0.87260985  0.68187870  1.0
  B  B26  1  0.50000000  0.62739015  0.18187870  1.0
  B  B27  1  0.50000000  0.37260985  0.81812130  1.0
  B  B28  1  0.50000000  0.48287643  0.28519582  1.0
  B  B29  1  0.50000000  0.51712357  0.71480418  1.0
  B  B30  1  0.50000000  0.98287643  0.21480418  1.0
  B  B31  1  0.50000000  0.01712357  0.78519582  1.0
  B  B32  1  0.50000000  0.09748262  0.47433257  1.0
  B  B33  1  0.50000000  0.90251738  0.52566743  1.0
  B  B34  1  0.50000000  0.59748262  0.02566743  1.0
  B  B35  1  0.50000000  0.40251738  0.97433257  1.0

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