Er2FeC4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-9977 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Er2FeC4

MP-ID

mp-9977

Elements

Sites

Density

8.3692

g/cm³

Volume

173.97

Å³

Cell a

4.9599

Cell b

6.5024

Cell c

6.5024

α Angle

69.48

β Angle

67.58

γ Angle

67.58

Space Group

Ibam

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
15.18	5.8352	12.7	(0,1,0)
24.02	3.7054	6.8	(0,1,-1)
28.72	3.1084	91.2	(1,2,1)
28.72	3.1084	30.4	(1,0,-1)
30.64	2.9176	7.0	(0,2,0)
30.80	2.9031	54.6	(0,2,1)
31.59	2.8325	100.0	(1,2,0)
36.22	2.4800	30.6	(2,1,1)
37.63	2.3902	36.3	(0,2,-1)
38.02	2.3665	18.6	(0,2,2)
39.48	2.2824	28.6	(2,2,1)
41.09	2.1967	3.7	(2,2,2)
41.09	2.1967	3.7	(2,0,0)
41.78	2.1621	7.1	(1,3,1)
41.78	2.1621	7.1	(1,0,-2)
43.93	2.0610	14.7	(2,2,0)
44.13	2.0523	14.6	(1,3,2)
45.26	2.0034	2.0	(1,1,-2)
45.48	1.9944	10.7	(0,3,1)
46.70	1.9451	19.8	(0,3,0)
48.26	1.8856	4.0	(2,3,2)
48.26	1.8856	4.0	(2,0,-1)
49.18	1.8527	5.2	(0,2,-2)
49.71	1.8343	2.0	(0,3,2)

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Energy Properties

Formation Energy/atom

-0.30719

eV/atom

Energy/atom

-8.09711

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8152

eV/atom

Volume/atom

12.43

Å³

c/a Ratio

1.3110

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.4397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.528%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5803

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnhq aaadrmjg aaaelrnt aaaerhrf aaafiott

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9977

Reference Citation

The crystal structure and related material properties of Er2FeC4 were obtained from the Materials Project database (MP-ID: mp-9977, 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_Er2FeC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95989859
_cell_length_b   6.50238461
_cell_length_c   6.50238497
_cell_angle_alpha   69.47980286
_cell_angle_beta   67.58013588
_cell_angle_gamma   67.58014262
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2FeC4
_chemical_formula_sum   'Er4 Fe2 C8'
_cell_volume   173.96831136
_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  0.14449084  0.51137994  0.19963937  1.0
  Er  Er1  1  0.85550916  0.48862006  0.80036063  1.0
  Er  Er2  1  0.35550916  0.80036063  0.48862006  1.0
  Er  Er3  1  0.64449084  0.19963937  0.51137994  1.0
  Fe  Fe4  1  0.25000000  -0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.75000000  -0.00000000  0.00000000  1.0
  C  C6  1  0.42192533  0.24313545  0.91301388  1.0
  C  C7  1  0.57807467  0.75686455  0.08698612  1.0
  C  C8  1  0.07807467  0.08698612  0.75686455  1.0
  C  C9  1  0.92192533  0.91301388  0.24313545  1.0
  C  C10  1  0.37043710  0.46800726  0.79112153  1.0
  C  C11  1  0.62956390  0.53199274  0.20887847  1.0
  C  C12  1  0.87043610  0.79112153  0.46800726  1.0
  C  C13  1  0.12956290  0.20887847  0.53199274  1.0

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