Er2MnC4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9267 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Er2MnC4

MP-ID

mp-9267

Elements

Sites

Density

8.1370

g/cm³

Volume

178.56

Å³

Cell a

6.5440

Cell b

6.5440

Cell c

6.5440

α Angle

135.00

β Angle

109.57

γ Angle

87.59

Space Group

Ibam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
15.02	5.8965	12.9	(0,1,-1)
23.58	3.7735	5.8	(1,-1,1)
28.54	3.1276	100.0	(2,0,-1)
30.32	2.9483	5.4	(0,2,-2)
30.77	2.9063	45.1	(1,2,-2)
31.15	2.8714	86.6	(2,-1,0)
35.86	2.5044	26.5	(1,-1,-1)
36.98	2.4310	30.2	(1,-2,2)
38.10	2.3618	15.4	(2,2,-2)
39.08	2.3051	23.9	(2,-1,-1)
40.78	2.2127	6.1	(2,0,-2)
41.47	2.1774	11.3	(3,0,-1)
43.36	2.0867	11.7	(2,-2,0)
44.06	2.0555	12.7	(2,2,-3)
44.64	2.0299	2.8	(1,-3,2)
45.30	2.0020	8.1	(1,3,-3)
46.19	1.9655	17.2	(0,3,-3)
47.95	1.8972	7.3	(3,0,-2)
48.23	1.8868	5.0	(2,-2,2)
49.75	1.8329	1.4	(2,3,-3)
52.21	1.7522	2.3	(1,-3,3)
52.46	1.7443	7.1	(3,-2,0)
52.74	1.7356	11.0	(2,-3,2)
53.32	1.7183	23.0	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.27753

eV/atom

Energy/atom

-8.16630

eV/atom

Energy above Hull

0.0173

eV/atom

Uncorrected Energy

-8.1663

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8556

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010390

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.3915

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6048

smaller = more stable mixing

VEC

6.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.497

Family

Interstitial Alloy

Matrix Element

C · 0.571

Related Tasks

Related computation task IDs (5)

aaadnolr aaadsqlp aaaeaiyo aaaetpwg aaafcdba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9267

Reference Citation

The crystal structure and related material properties of Er2MnC4 were obtained from the Materials Project database (MP-ID: mp-9267, 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_Er2MnC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54403630
_cell_length_b   6.54403630
_cell_length_c   6.54403630
_cell_angle_alpha   134.99748436
_cell_angle_beta   109.57190384
_cell_angle_gamma   87.58912412
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2MnC4
_chemical_formula_sum   'Er4 Mn2 C8'
_cell_volume   178.56299803
_cell_formula_units_Z   2
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  0.50955400  0.85484800  0.65470500  1.0
  Er  Er1  1  0.49044600  0.14515200  0.34529500  1.0
  Er  Er2  1  0.79985700  0.64515200  0.15470500  1.0
  Er  Er3  1  0.20014300  0.35484800  0.84529500  1.0
  Mn  Mn4  1  0.00000000  0.25000000  0.25000000  1.0
  Mn  Mn5  1  0.00000000  0.75000000  0.75000000  1.0
  C  C6  1  0.25109200  0.57929400  0.67179900  1.0
  C  C7  1  0.74890800  0.42070600  0.32820100  1.0
  C  C8  1  0.09250500  0.92070600  0.17179900  1.0
  C  C9  1  0.90749500  0.07929400  0.82820100  1.0
  C  C10  1  0.47226300  0.62918200  0.84308000  1.0
  C  C11  1  0.52773700  0.37081800  0.15692000  1.0
  C  C12  1  0.78610200  0.12918200  0.65692000  1.0
  C  C13  1  0.21389800  0.87081800  0.34308000  1.0

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