Er(FeGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104963 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Er(FeGe)6

MP-ID

mp-1104963

Elements

Sites

Density

8.4702

g/cm³

Volume

183.92

Å³

Cell a

5.1141

Cell b

5.1141

Cell c

8.1201

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.90	8.1201	12.5	(0,0,0,1)
20.05	4.4290	3.0	(1,0,-1,0)
21.89	4.0600	1.1	(0,0,0,2)
22.87	3.8882	14.8	(1,0,-1,1)
29.85	2.9928	7.8	(1,0,-1,2)
33.10	2.7067	15.3	(0,0,0,3)
35.09	2.5571	100.0	(2,-1,-1,0)
36.85	2.4390	4.4	(2,-1,-1,1)
39.00	2.3096	58.1	(1,0,-1,3)
40.75	2.2145	47.2	(2,0,-2,0)
40.75	2.2145	23.6	(2,-2,0,0)
41.75	2.1637	46.4	(1,1,-2,2)
41.75	2.1637	92.7	(2,-1,-1,2)
42.30	2.1365	2.0	(2,0,-2,1)
42.30	2.1365	1.0	(2,-2,0,1)
44.64	2.0300	33.6	(0,0,0,4)
46.72	1.9441	52.7	(2,0,-2,2)
49.01	1.8588	30.1	(2,-1,-1,3)
49.39	1.8454	13.5	(1,0,-1,4)
53.46	1.7139	23.4	(2,0,-2,3)
56.10	1.6395	2.8	(3,-1,-2,1)
58.01	1.5899	10.9	(2,-1,-1,4)
59.75	1.5476	2.0	(3,-1,-2,2)
60.74	1.5247	3.6	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.27782

eV/atom

Energy/atom

-6.67213

eV/atom

Energy above Hull

0.0013

eV/atom

Uncorrected Energy

-6.6721

eV/atom

Volume/atom

14.15

Å³

c/a Ratio

1.5878

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.5146

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.057170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.6050

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.207%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2008

smaller = more stable mixing

VEC

6.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.237

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeivhu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104963

Reference Citation

The crystal structure and related material properties of Er(FeGe)6 were obtained from the Materials Project database (MP-ID: mp-1104963, 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_Er(FeGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11413500
_cell_length_b   5.11413490
_cell_length_c   8.12007500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999419
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er(FeGe)6
_chemical_formula_sum   'Er1 Fe6 Ge6'
_cell_volume   183.92258629
_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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.74979400  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.74979400  1.0
  Fe  Fe3  1  0.00000000  0.50000000  0.74979400  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.25020600  1.0
  Fe  Fe5  1  0.50000000  0.00000000  0.25020600  1.0
  Fe  Fe6  1  0.00000000  0.50000000  0.25020600  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge9  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge10  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.65384200  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.34615800  1.0

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