Er3AlC3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295715 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

Er3AlC3

MP-ID

mp-3295715

Elements

Sites

Density

7.8154

g/cm³

Volume

240.00

Å³

Cell a

3.5003

Cell b

6.9296

Cell c

9.8946

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

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
8.94	9.8946	10.9	(0,0,1)
15.61	5.6761	15.4	(0,1,1)
17.93	4.9473	8.2	(0,0,2)
22.08	4.0265	4.9	(0,1,2)
25.45	3.5003	9.3	(1,0,0)
25.71	3.4648	8.8	(0,2,0)
27.02	3.2999	31.1	(1,0,1)
27.03	3.2982	48.5	(0,0,3)
27.27	3.2701	30.2	(0,2,1)
29.99	2.9794	1.6	(1,1,1)
30.01	2.9781	5.7	(0,1,3)
31.30	2.8574	84.4	(1,0,2)
31.52	2.8380	82.2	(0,2,2)
33.94	2.6417	6.5	(1,1,2)
36.32	2.4736	7.7	(0,0,4)
36.49	2.4625	100.0	(1,2,0)
37.47	2.4005	9.6	(1,0,3)
37.64	2.3896	1.4	(1,2,1)
37.65	2.3889	9.2	(0,2,3)
38.65	2.3297	8.0	(0,1,4)
39.74	2.2682	8.5	(1,1,3)
40.94	2.2045	4.2	(1,2,2)
43.23	2.0930	2.7	(0,3,2)
45.86	1.9789	9.9	(0,0,5)

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Energy Properties

Formation Energy/atom

-0.55193

eV/atom

Energy/atom

-20.31624

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3162

eV/atom

Volume/atom

17.14

Å³

c/a Ratio

2.8268

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0081

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

2.7105

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.626%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6146

smaller = more stable mixing

VEC

7.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295715

Reference Citation

The crystal structure and related material properties of Er3AlC3 were obtained from the Materials Project database (MP-ID: mp-3295715, 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_Er3AlC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.50031869
_cell_length_b   6.92963709
_cell_length_c   9.89457147
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3AlC3
_chemical_formula_sum   'Er6 Al2 C6'
_cell_volume   240.00211427
_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  0.50000000  0.50958079  0.20067396  1.0
  Er  Er1  1  0.50000000  0.49041921  0.79932604  1.0
  Er  Er2  1  0.50000000  0.99041921  0.20067396  1.0
  Er  Er3  1  0.50000000  0.00958079  0.79932604  1.0
  Er  Er4  1  0.00000000  0.75000000  0.45703886  1.0
  Er  Er5  1  0.00000000  0.25000000  0.54296114  1.0
  Al  Al6  1  0.00000000  0.75000000  0.00544650  1.0
  Al  Al7  1  0.00000000  0.25000000  0.99455350  1.0
  C  C8  1  0.50000000  0.50841544  0.56652434  1.0
  C  C9  1  0.50000000  0.49158456  0.43347566  1.0
  C  C10  1  0.50000000  0.99158456  0.56652434  1.0
  C  C11  1  0.50000000  0.00841544  0.43347566  1.0
  C  C12  1  0.00000000  0.75000000  0.20874426  1.0
  C  C13  1  0.00000000  0.25000000  0.79125574  1.0

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