Er4Ti3AlIr4

高熵材料 HEA

MP-ID: mp-3293991 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Er4Ti3AlIr4

MP-ID

mp-3293991

Elements

Sites

Density

11.4496

g/cm³

Volume

233.28

Å³

Cell a

4.3007

Cell b

6.8496

Cell c

7.9280

α Angle

92.72

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
16.72	5.3034	4.3	(0,1,-1)
22.45	3.9595	3.5	(0,0,2)
25.45	3.4999	39.4	(0,1,-2)
26.05	3.4209	1.3	(0,2,0)
26.54	3.3585	25.1	(0,1,2)
26.69	3.3404	45.0	(1,1,-1)
27.21	3.2769	47.3	(1,1,1)
27.91	3.1962	3.8	(0,2,-1)
28.92	3.0875	6.4	(0,2,1)
33.00	2.7146	46.5	(1,1,-2)
33.47	2.6773	2.0	(1,2,0)
33.80	2.6517	17.6	(0,2,-2)
33.86	2.6470	57.3	(1,1,2)
34.98	2.5653	100.0	(1,2,-1)
35.48	2.5298	13.0	(0,2,2)
35.80	2.5081	97.5	(1,2,1)
35.88	2.5030	18.9	(0,1,-3)
37.08	2.4244	13.3	(0,1,3)
40.08	2.2497	62.9	(1,0,3)
40.64	2.2198	12.7	(0,3,-1)
41.73	2.1644	11.8	(0,3,1)
41.75	2.1633	11.4	(1,1,-3)
42.02	2.1503	71.8	(2,0,0)
42.82	2.1119	14.8	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.93013

eV/atom

Energy/atom

-33.48717

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.4872

eV/atom

Volume/atom

19.44

Å³

c/a Ratio

1.8434

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5871

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

1.1248

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.877%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3997

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.742

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293991

Reference Citation

The crystal structure and related material properties of Er4Ti3AlIr4 were obtained from the Materials Project database (MP-ID: mp-3293991, 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_Er4Ti3AlIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30067901
_cell_length_b   6.84961521
_cell_length_c   7.92799156
_cell_angle_alpha   92.72371958
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4Ti3AlIr4
_chemical_formula_sum   'Er4 Ti3 Al1 Ir4'
_cell_volume   233.27891055
_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  0.25000000  0.97899978  0.31561911  1.0
  Er  Er1  1  0.25000000  0.47078738  0.17394936  1.0
  Er  Er2  1  0.75000000  0.02800468  0.68584411  1.0
  Er  Er3  1  0.75000000  0.51564569  0.82459658  1.0
  Ti  Ti4  1  0.25000000  0.36443787  0.56862604  1.0
  Ti  Ti5  1  0.25000000  0.86673331  0.93920926  1.0
  Ti  Ti6  1  0.75000000  0.63387071  0.43173072  1.0
  Al  Al7  1  0.75000000  0.14527095  0.06763010  1.0
  Ir  Ir8  1  0.25000000  0.22430555  0.88010028  1.0
  Ir  Ir9  1  0.25000000  0.72589551  0.60260306  1.0
  Ir  Ir10  1  0.75000000  0.77224770  0.11238400  1.0
  Ir  Ir11  1  0.75000000  0.27379885  0.39770739  1.0

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