Er4FeTc7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294813 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Er4FeTc7

MP-ID

mp-3294813

Elements

Sites

Density

10.9751

g/cm³

Volume

213.47

Å³

Cell a

5.3622

Cell b

5.3622

Cell c

8.6897

α Angle

90.00

β Angle

90.00

γ Angle

121.31

Space Group

Amm2

Point Group

mm2

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
19.38	4.5812	2.5	(1,0,-1,0)
20.44	4.3449	2.0	(0,0,0,2)
21.93	4.0525	1.4	(0,1,-1,1)
21.93	4.0525	1.4	(1,0,-1,1)
28.04	3.1824	3.8	(1,-1,0,2)
28.31	3.1525	3.6	(1,0,-1,2)
33.43	2.6804	56.2	(2,-1,-1,0)
34.12	2.6278	20.9	(1,1,-2,0)
36.49	2.4622	49.7	(1,-1,0,3)
36.71	2.4483	81.0	(1,0,-1,3)
38.52	2.3371	6.6	(2,-2,0,0)
39.33	2.2906	12.3	(2,0,-2,0)
39.50	2.2812	100.0	(2,-1,-1,2)
39.95	2.2569	35.0	(2,-2,0,1)
40.10	2.2485	57.8	(1,1,-2,2)
40.74	2.2150	64.7	(2,0,-2,1)
41.57	2.1724	18.6	(0,0,0,4)
43.99	2.0582	2.7	(2,-2,0,2)
44.72	2.0263	6.5	(2,0,-2,2)
46.07	1.9701	4.4	(1,-1,0,4)
46.25	1.9629	5.8	(1,0,-1,4)
56.36	1.6325	1.1	(3,-2,-1,2)
56.49	1.6290	2.9	(1,-1,0,5)
56.64	1.6249	7.7	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.15939

eV/atom

Energy/atom

-27.81504

eV/atom

Energy above Hull

0.0618

eV/atom

Uncorrected Energy

-27.8150

eV/atom

Volume/atom

17.79

Å³

c/a Ratio

1.6205

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0397

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.583

Element Family

4d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3076

smaller = more stable mixing

VEC

7.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Tc-rich Multi-Component

Matrix Element

Tc · 0.583

Related Tasks

Related computation task IDs (1)

aaahflzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294813

Reference Citation

The crystal structure and related material properties of Er4FeTc7 were obtained from the Materials Project database (MP-ID: mp-3294813, 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_Er4FeTc7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36223703
_cell_length_b   5.36223735
_cell_length_c   8.68971719
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.31213211
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4FeTc7
_chemical_formula_sum   'Er4 Fe1 Tc7'
_cell_volume   213.46805789
_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  0.33471252  0.66528748  0.43839122  1.0
  Er  Er1  1  0.66619692  0.33380308  0.56173539  1.0
  Er  Er2  1  0.66619692  0.33380308  0.93826461  1.0
  Er  Er3  1  0.33471252  0.66528748  0.06160878  1.0
  Fe  Fe4  1  0.82885493  0.17114507  0.25000000  1.0
  Tc  Tc5  1  0.00299719  0.99700281  0.49247440  1.0
  Tc  Tc6  1  0.00299719  0.99700281  0.00752560  1.0
  Tc  Tc7  1  0.82193901  0.65802588  0.25000000  1.0
  Tc  Tc8  1  0.34197412  0.17806099  0.25000000  1.0
  Tc  Tc9  1  0.16987007  0.83012993  0.75000000  1.0
  Tc  Tc10  1  0.17017728  0.34062866  0.75000000  1.0
  Tc  Tc11  1  0.65937134  0.82982272  0.75000000  1.0

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