Er4MnCoC8

高熵材料 HEA

MP-ID: mp-3250295 · Space group: I222 (#23)

Materials Project API

Basic Information

Formula

Er4MnCoC8

MP-ID

mp-3250295

Elements

Sites

Density

8.3530

g/cm³

Volume

174.74

Å³

Cell a

6.5065

Cell b

6.5065

Cell c

6.5065

α Angle

135.03

β Angle

110.39

γ Angle

86.79

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
15.17	5.8409	10.6	(0,1,-1)
23.96	3.7136	5.7	(1,-1,1)
28.68	3.1121	100.0	(2,0,-1)
30.61	2.9204	2.9	(0,2,-2)
30.61	2.9204	2.9	(2,0,0)
30.82	2.9015	44.6	(1,2,-2)
31.51	2.8389	41.2	(1,-2,1)
31.51	2.8389	41.2	(0,1,-2)
36.10	2.4881	25.3	(1,-1,-1)
37.55	2.3950	30.0	(1,-2,2)
38.07	2.3639	15.3	(2,2,-2)
39.36	2.2891	11.9	(1,-2,0)
39.36	2.2891	11.9	(1,0,-2)
40.99	2.2018	6.1	(2,0,-2)
41.74	2.1640	5.8	(0,3,-2)
41.74	2.1640	5.8	(1,2,-3)
43.80	2.0671	6.1	(2,-2,0)
43.80	2.0671	6.1	(0,0,2)
44.13	2.0521	3.0	(1,3,-2)
44.13	2.0521	9.0	(2,2,-3)
45.18	2.0070	1.1	(3,-1,0)
45.48	1.9942	4.4	(1,3,-3)
45.48	1.9942	4.4	(3,1,-1)
46.65	1.9470	8.1	(0,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.41999

eV/atom

Energy/atom

-17.79122

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7912

eV/atom

Volume/atom

12.48

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

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

1.6833

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.529%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5918

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.286

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcydj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250295

Reference Citation

The crystal structure and related material properties of Er4MnCoC8 were obtained from the Materials Project database (MP-ID: mp-3250295, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Er4MnCoC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50648791
_cell_length_b   6.50648865
_cell_length_c   6.50648783
_cell_angle_alpha   135.03451569
_cell_angle_beta   110.39400736
_cell_angle_gamma   86.78938652
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4MnCoC8
_chemical_formula_sum   'Er4 Mn1 Co1 C8'
_cell_volume   174.74018706
_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  0.51151345  0.35704797  0.15746916  1.0
  Er  Er1  1  0.48848655  0.64595671  0.84553452  1.0
  Er  Er2  1  0.19957880  0.85404329  0.34253084  1.0
  Er  Er3  1  0.80042120  0.14295203  0.65446548  1.0
  Mn  Mn4  1  0.00000000  0.75000000  0.75000000  1.0
  Co  Co5  1  0.00000000  0.25000000  0.25000000  1.0
  C  C6  1  0.24647931  0.06414523  0.15207106  1.0
  C  C7  1  0.75352069  0.90558974  0.81766392  1.0
  C  C8  1  0.91207417  0.59441026  0.34792894  1.0
  C  C9  1  0.08792583  0.43585477  0.68233608  1.0
  C  C10  1  0.46901653  0.13480981  0.34512199  1.0
  C  C11  1  0.53098347  0.87610646  0.66579429  1.0
  C  C12  1  0.78968883  0.62389354  0.15487801  1.0
  C  C13  1  0.21031117  0.36519019  0.83420571  1.0

Get direct link