ErMn2(Al4Fe)2

高熵材料 HEA

MP-ID: mp-3295996 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

ErMn2(Al4Fe)2

MP-ID

mp-3295996

Elements

Sites

Density

5.1779

g/cm³

Volume

193.92

Å³

Cell a

5.0865

Cell b

6.6639

Cell c

6.6919

α Angle

81.84

β Angle

67.32

γ Angle

67.91

Space Group

C2/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
14.34	6.1745	100.0	(0,1,0)
20.12	4.4132	21.3	(1,0,1)
20.21	4.3930	49.4	(1,1,1)
20.27	4.3811	28.3	(1,1,0)
20.30	4.3740	2.1	(0,1,-1)
20.38	4.3581	2.1	(0,1,1)
28.70	3.1109	32.4	(1,0,2)
28.79	3.1009	33.2	(1,1,2)
28.90	3.0897	30.9	(1,2,1)
28.91	3.0884	31.7	(1,2,0)
28.92	3.0872	81.4	(0,2,0)
32.37	2.7654	29.2	(0,2,-1)
32.47	2.7573	29.3	(0,2,1)
35.29	2.5432	8.8	(2,1,1)
35.35	2.5390	24.8	(1,-1,2)
35.59	2.5228	22.7	(1,2,2)
35.59	2.5228	22.7	(1,-1,-1)
35.62	2.5206	21.3	(1,2,-1)
38.19	2.3564	5.2	(2,1,2)
38.19	2.3564	5.2	(2,0,1)
38.36	2.3466	4.6	(2,2,1)
38.36	2.3466	4.6	(2,1,0)
40.90	2.2066	48.2	(2,0,2)
41.09	2.1965	93.3	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.40754

eV/atom

Energy/atom

-11.63643

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.6364

eV/atom

Volume/atom

14.92

Å³

c/a Ratio

1.3156

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.6887

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.044810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.615

Element Family

PostTransition-Noble

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

0.9613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1361

smaller = more stable mixing

VEC

5.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.361

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfntc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295996

Reference Citation

The crystal structure and related material properties of ErMn2(Al4Fe)2 were obtained from the Materials Project database (MP-ID: mp-3295996, 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_ErMn2(Al4Fe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08648321
_cell_length_b   6.66386593
_cell_length_c   6.69186437
_cell_angle_alpha   81.84278139
_cell_angle_beta   67.32255841
_cell_angle_gamma   67.90578558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErMn2(Al4Fe)2
_chemical_formula_sum   'Er1 Mn2 Al8 Fe2'
_cell_volume   193.91907785
_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  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn2  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al3  1  0.99679604  0.34038097  0.65961903  1.0
  Al  Al4  1  0.00320396  0.65961903  0.34038097  1.0
  Al  Al5  1  0.65934143  0.34065857  0.34065857  1.0
  Al  Al6  1  0.34065857  0.65934143  0.65934143  1.0
  Al  Al7  1  0.49246180  0.77641474  0.22358526  1.0
  Al  Al8  1  0.50753820  0.22358526  0.77641474  1.0
  Al  Al9  1  0.72417240  0.77582760  0.77582760  1.0
  Al  Al10  1  0.27582760  0.22417240  0.22417240  1.0
  Fe  Fe11  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe12  1  0.50000000  0.50000000  0.00000000  1.0

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