ErU(AlC)6

高熵材料 HEA

MP-ID: mp-3295470 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

ErU(AlC)6

MP-ID

mp-3295470

Elements

Sites

Density

6.1243

g/cm³

Volume

173.32

Å³

Cell a

3.3988

Cell b

3.3988

Cell c

17.3253

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
5.10	17.3253	12.1	(0,0,0,1)
10.21	8.6627	100.0	(0,0,0,2)
15.34	5.7751	1.7	(0,0,0,3)
20.51	4.3313	23.9	(0,0,0,4)
30.37	2.9434	19.7	(1,0,-1,0)
30.81	2.9019	1.5	(1,0,-1,1)
30.97	2.8876	8.1	(0,0,0,6)
32.12	2.7870	55.1	(1,0,-1,2)
32.12	2.7870	27.6	(1,-1,0,2)
34.19	2.6225	2.1	(1,0,-1,3)
36.92	2.4345	37.1	(1,0,-1,4)
36.92	2.4345	18.5	(1,-1,0,4)
40.20	2.2433	1.4	(1,0,-1,5)
40.20	2.2433	2.9	(1,-1,0,5)
41.71	2.1657	11.4	(0,0,0,8)
43.93	2.0613	35.0	(1,0,-1,6)
52.46	1.7444	11.4	(1,0,-1,8)
52.84	1.7325	1.7	(0,0,0,10)
53.96	1.6994	12.8	(2,-1,-1,0)
53.96	1.6994	6.4	(1,-2,1,0)
55.07	1.6676	7.0	(2,-1,-1,2)
55.07	1.6676	3.5	(1,-2,1,2)
57.18	1.6111	1.3	(1,0,-1,9)
58.33	1.5820	6.4	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.41351

eV/atom

Energy/atom

-15.69519

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6952

eV/atom

Volume/atom

12.38

Å³

c/a Ratio

5.0975

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5755

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

0.8847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.931%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5125

smaller = more stable mixing

VEC

4.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295470

Reference Citation

The crystal structure and related material properties of ErU(AlC)6 were obtained from the Materials Project database (MP-ID: mp-3295470, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ErU(AlC)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39878390
_cell_length_b   3.39878357
_cell_length_c   17.32533852
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErU(AlC)6
_chemical_formula_sum   'Er1 U1 Al6 C6'
_cell_volume   173.32429875
_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  0.00319166  1.0
  U  U1  1  0.00000000  0.00000000  0.50316832  1.0
  Al  Al2  1  0.33333300  0.66666700  0.13418164  1.0
  Al  Al3  1  0.66666700  0.33333300  0.87223612  1.0
  Al  Al4  1  0.66666700  0.33333300  0.64134219  1.0
  Al  Al5  1  0.33333300  0.66666700  0.76097712  1.0
  Al  Al6  1  0.33333300  0.66666700  0.36501244  1.0
  Al  Al7  1  0.66666700  0.33333300  0.24550178  1.0
  C  C8  1  0.33333300  0.66666700  0.59898845  1.0
  C  C9  1  0.66666700  0.33333300  0.40732112  1.0
  C  C10  1  0.33333300  0.66666700  0.91026145  1.0
  C  C11  1  0.66666700  0.33333300  0.09606618  1.0
  C  C12  1  0.66666700  0.33333300  0.75622314  1.0
  C  C13  1  0.33333300  0.66666700  0.25012739  1.0

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