Er4MnNiC8

High-Entropy Materials HEA

MP-ID: mp-3248990 · Space group: I222 (#23)

Materials Project API

Basic Information

Formula

Er4MnNiC8

MP-ID

mp-3248990

Elements

Sites

Density

8.3070

g/cm³

Volume

175.66

Å³

Cell a

6.5116

Cell b

6.5116

Cell c

6.5116

α Angle

134.88

β Angle

110.30

γ Angle

86.99

Space Group

I222

Point Group

222

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
15.16	5.8462	12.8	(0,1,-1)
23.91	3.7212	8.4	(1,-1,1)
28.64	3.1170	33.3	(0,2,-1)
28.64	3.1170	100.0	(1,1,0)
30.58	2.9231	8.0	(0,2,-2)
30.83	2.9001	58.0	(1,2,-2)
31.43	2.8459	53.3	(1,-2,1)
31.43	2.8459	53.3	(0,1,-2)
35.95	2.4984	33.0	(1,-1,-1)
37.48	2.3994	40.4	(1,-2,2)
38.10	2.3618	19.8	(2,2,-2)
39.21	2.2974	8.0	(1,-2,0)
39.21	2.2974	23.9	(2,-1,-1)
40.86	2.2085	4.2	(0,2,0)
40.86	2.2085	4.2	(2,0,-2)
41.70	2.1662	3.7	(0,3,-2)
41.70	2.1662	11.1	(1,2,-3)
43.64	2.0743	17.4	(2,-2,0)
44.12	2.0525	4.0	(1,3,-2)
44.12	2.0525	12.0	(2,2,-1)
45.09	2.0107	1.6	(3,-1,0)
45.49	1.9941	6.2	(1,3,-3)
45.49	1.9941	6.2	(3,1,-1)
46.61	1.9487	10.6	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.43027

eV/atom

Energy/atom

-17.71203

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7120

eV/atom

Volume/atom

12.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

C · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.7301

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.535%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5912

smaller = more stable mixing

VEC

6.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.857

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwfe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248990

Reference Citation

The crystal structure and related material properties of Er4MnNiC8 were obtained from the Materials Project database (MP-ID: mp-3248990, 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_Er4MnNiC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51162624
_cell_length_b   6.51162732
_cell_length_c   6.51162636
_cell_angle_alpha   134.87579868
_cell_angle_beta   110.29518875
_cell_angle_gamma   86.99465341
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4MnNiC8
_chemical_formula_sum   'Er4 Mn1 Ni1 C8'
_cell_volume   175.66021274
_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  0.51287963  0.35567671  0.15766705  1.0
  Er  Er1  1  0.48712037  0.64478742  0.84279708  1.0
  Er  Er2  1  0.19800966  0.85521258  0.34233295  1.0
  Er  Er3  1  0.80199034  0.14432329  0.65720292  1.0
  Mn  Mn4  1  0.00000000  0.75000000  0.75000000  1.0
  Ni  Ni5  1  0.00000000  0.25000000  0.25000000  1.0
  C  C6  1  0.25230781  0.05215708  0.14287067  1.0
  C  C7  1  0.74769219  0.89056186  0.79984827  1.0
  C  C8  1  0.90928641  0.60943814  0.35712933  1.0
  C  C9  1  0.09071359  0.44784292  0.70015173  1.0
  C  C10  1  0.47079185  0.13345080  0.34650694  1.0
  C  C11  1  0.52920815  0.87571610  0.66265995  1.0
  C  C12  1  0.78694385  0.62428390  0.15349306  1.0
  C  C13  1  0.21305615  0.36654920  0.83734005  1.0

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