CeAlH2Ir

High-Entropy Materials HEA

MP-ID: mp-1079691 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeAlH2Ir

MP-ID

mp-1079691

Elements

Sites

Density

8.7857

g/cm³

Volume

136.59

Å³

Cell a

4.3623

Cell b

4.3623

Cell c

8.2880

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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 22)

2θ	d (Å)	I	hkl
21.44	4.1440	4.0	(0,0,0,2)
23.55	3.7779	1.6	(1,0,-1,0)
25.92	3.4376	55.5	(1,0,-1,1)
32.06	2.7918	100.0	(1,0,-1,2)
40.45	2.2300	17.0	(1,0,-1,3)
41.40	2.1811	52.7	(2,-1,-1,0)
43.69	2.0720	14.9	(0,0,0,4)
47.08	1.9301	3.3	(2,-1,-1,2)
49.49	1.8417	9.9	(2,0,-2,1)
53.30	1.7188	24.0	(2,0,-2,2)
59.26	1.5593	5.7	(2,0,-2,3)
61.05	1.5179	5.4	(1,0,-1,5)
61.75	1.5022	32.2	(2,-1,-1,4)
66.44	1.4072	8.3	(3,-1,-2,1)
69.65	1.3500	21.5	(3,-1,-2,2)
72.92	1.2973	9.5	(1,0,-1,6)
74.85	1.2685	5.8	(3,-1,-2,3)
75.50	1.2593	9.0	(3,0,-3,0)
76.45	1.2459	2.8	(2,0,-2,5)
86.05	1.1298	2.1	(1,0,-1,7)
87.48	1.1150	6.1	(2,0,-2,6)
89.97	1.0906	6.0	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.64616

eV/atom

Energy/atom

-5.70842

eV/atom

Energy above Hull

0.1246

eV/atom

Uncorrected Energy

-5.7084

eV/atom

Volume/atom

13.66

Å³

c/a Ratio

1.8999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6437

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.6883

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

63.908%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4374

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadodlh aaadvwdp aaaefpst aaaeqdul aaafibxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079691

Reference Citation

The crystal structure and related material properties of CeAlH2Ir were obtained from the Materials Project database (MP-ID: mp-1079691, 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_CeAlH2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36228197
_cell_length_b   4.36228197
_cell_length_c   8.28796400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999960
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAlH2Ir
_chemical_formula_sum   'Ce2 Al2 H4 Ir2'
_cell_volume   136.58592824
_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
  Ce  Ce0  1  0.00000000  0.00000000  0.50000000  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al2  1  0.33333300  0.66666700  0.75000000  1.0
  Al  Al3  1  0.66666700  0.33333300  0.25000000  1.0
  H  H4  1  0.33333300  0.66666700  0.04495500  1.0
  H  H5  1  0.66666700  0.33333300  0.95504500  1.0
  H  H6  1  0.66666700  0.33333300  0.54495500  1.0
  H  H7  1  0.33333300  0.66666700  0.45504500  1.0
  Ir  Ir8  1  0.33333300  0.66666700  0.25000000  1.0
  Ir  Ir9  1  0.66666700  0.33333300  0.75000000  1.0

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