Er5ReMoC7

高熵材料 HEA

MP-ID: mp-3295465 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Er5ReMoC7

MP-ID

mp-3295465

Elements

Sites

Density

10.2166

g/cm³

Volume

195.45

Å³

Cell a

8.2634

Cell b

8.2634

Cell c

3.3866

α Angle

90.00

β Angle

90.00

γ Angle

122.31

Space Group

Amm2

Point Group

mm2

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
12.23	7.2381	8.5	(1,-1,0,0)
12.67	6.9841	17.6	(1,0,-1,0)
21.53	4.1283	3.6	(2,-1,-1,0)
22.30	3.9868	1.9	(1,1,-2,0)
24.60	3.6190	9.8	(2,-2,0,0)
26.32	3.3866	3.2	(0,0,0,1)
29.31	3.0472	32.6	(1,0,-1,1)
32.91	2.7214	27.7	(3,-2,-1,0)
33.44	2.6796	79.2	(3,-1,-2,0)
34.25	2.6183	6.0	(2,-1,-1,1)
34.30	2.6141	36.5	(2,1,-3,0)
34.76	2.5811	91.1	(1,1,-2,1)
36.33	2.4728	100.0	(2,-2,0,1)
36.98	2.4311	2.0	(2,0,-2,1)
37.27	2.4127	2.5	(3,-3,0,0)
38.68	2.3281	11.8	(3,0,-3,0)
42.62	2.1213	10.7	(3,-2,-1,1)
43.04	2.1014	5.5	(3,-1,-2,1)
43.75	2.0694	2.3	(2,1,-3,1)
45.30	2.0018	1.8	(4,-3,-1,0)
45.30	2.0018	1.8	(3,-4,1,0)
45.50	1.9934	13.7	(2,2,-4,0)
47.39	1.9185	12.9	(3,0,-3,1)
50.43	1.8095	11.2	(4,-4,0,0)

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Energy Properties

Formation Energy/atom

-0.54282

eV/atom

Energy/atom

-23.23856

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2386

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

0.4098

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0913

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0731

J/mol·K

Ω Parameter

1.4864

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6000

smaller = more stable mixing

VEC

7.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295465

Reference Citation

The crystal structure and related material properties of Er5ReMoC7 were obtained from the Materials Project database (MP-ID: mp-3295465, 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_Er5ReMoC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26338737
_cell_length_b   8.26338679
_cell_length_c   3.38658965
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.30759565
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5ReMoC7
_chemical_formula_sum   'Er5 Re1 Mo1 C7'
_cell_volume   195.44907851
_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  0.49870923  0.50129077  0.00000000  1.0
  Er  Er1  1  0.07679641  0.33555075  0.50000000  1.0
  Er  Er2  1  0.92581612  0.66586220  0.50000000  1.0
  Er  Er3  1  0.66444925  0.92320359  0.50000000  1.0
  Er  Er4  1  0.33413780  0.07418388  0.50000000  1.0
  Re  Re5  1  0.28603678  0.71396322  0.00000000  1.0
  Mo  Mo6  1  0.71386634  0.28613366  0.00000000  1.0
  C  C7  1  0.62284460  0.37715540  0.50000000  1.0
  C  C8  1  0.37518496  0.62481504  0.50000000  1.0
  C  C9  1  0.99989786  0.00010214  0.00000000  1.0
  C  C10  1  0.16946591  0.16845351  0.00000000  1.0
  C  C11  1  0.83154649  0.83053409  0.00000000  1.0
  C  C12  1  0.00130385  0.50005662  0.00000000  1.0
  C  C13  1  0.49994338  0.99869615  0.00000000  1.0

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