Ce(Al5Ru)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31364 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ce(Al5Ru)2

MP-ID

mp-31364

Elements

Sites

Density

4.8109

g/cm³

Volume

422.53

Å³

Cell a

6.8380

Cell b

6.8380

Cell c

9.1096

α Angle

90.00

β Angle

90.00

γ Angle

97.27

Space Group

Cmcm

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
13.05	6.7830	35.1	(1,0,0)
16.29	5.4405	37.4	(1,0,1)
17.28	5.1321	71.2	(1,-1,0)
19.49	4.5548	9.1	(0,0,2)
19.65	4.5188	10.6	(1,1,0)
19.86	4.4714	25.2	(1,-1,1)
23.53	3.7814	30.4	(1,0,2)
26.16	3.4066	35.1	(1,-1,2)
26.28	3.3915	31.2	(2,0,0)
27.81	3.2079	97.7	(1,1,2)
27.88	3.1998	7.3	(2,-1,0)
28.07	3.1784	42.9	(2,0,1)
29.59	3.0190	19.9	(2,-1,1)
30.94	2.8906	13.9	(2,1,0)
32.30	2.7715	15.3	(1,0,3)
32.50	2.7552	18.7	(2,1,1)
32.93	2.7202	33.3	(2,0,2)
34.25	2.6183	11.3	(2,-1,2)
34.31	2.6134	40.7	(1,-1,3)
34.97	2.5661	1.9	(2,-2,0)
36.83	2.4406	47.4	(2,1,2)
39.57	2.2774	58.9	(0,0,4)
39.85	2.2623	71.1	(2,0,3)
39.87	2.2610	18.9	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.51541

eV/atom

Energy/atom

-5.28014

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.0274

eV/atom

Volume/atom

16.25

Å³

c/a Ratio

1.3322

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0742

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.769

Element Family

PostTransition-Noble

Solute Fraction

0.231

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.7125

J/mol·K

Ω Parameter

0.4682

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2631

smaller = more stable mixing

VEC

3.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.657

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6254

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnqbf aaadwpft aaaetuji aaaevvcs aaafoobp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31364

Reference Citation

The crystal structure and related material properties of Ce(Al5Ru)2 were obtained from the Materials Project database (MP-ID: mp-31364, 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_Ce(Al5Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83800944
_cell_length_b   6.83800944
_cell_length_c   9.10964405
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.27210316
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(Al5Ru)2
_chemical_formula_sum   'Ce2 Al20 Ru4'
_cell_volume   422.52585759
_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  0.87622811  0.12377189  0.75000000  1.0
  Ce  Ce1  1  0.12377189  0.87622811  0.25000000  1.0
  Al  Al2  1  0.59220029  0.86164793  0.25000000  1.0
  Al  Al3  1  0.77922149  0.51853083  0.25000000  1.0
  Al  Al4  1  0.16052363  0.83947637  0.89876165  1.0
  Al  Al5  1  0.40779971  0.13835207  0.75000000  1.0
  Al  Al6  1  0.62268088  0.37731912  0.94862129  1.0
  Al  Al7  1  0.83947637  0.16052363  0.39876165  1.0
  Al  Al8  1  0.77223362  0.77223362  0.00000000  1.0
  Al  Al9  1  0.86164793  0.59220029  0.75000000  1.0
  Al  Al10  1  0.83947637  0.16052363  0.10123835  1.0
  Al  Al11  1  0.22077851  0.48146917  0.75000000  1.0
  Al  Al12  1  0.16052363  0.83947637  0.60123835  1.0
  Al  Al13  1  0.77223362  0.77223362  0.50000000  1.0
  Al  Al14  1  0.48146917  0.22077851  0.25000000  1.0
  Al  Al15  1  0.62268088  0.37731912  0.55137871  1.0
  Al  Al16  1  0.22776638  0.22776638  0.50000000  1.0
  Al  Al17  1  0.37731912  0.62268088  0.44862129  1.0
  Al  Al18  1  0.13835207  0.40779971  0.25000000  1.0
  Al  Al19  1  0.51853083  0.77922149  0.75000000  1.0
  Al  Al20  1  0.37731912  0.62268088  0.05137871  1.0
  Al  Al21  1  0.22776638  0.22776638  0.00000000  1.0
  Ru  Ru22  1  0.50000000  0.00000000  0.00000000  1.0
  Ru  Ru23  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru24  1  0.00000000  0.50000000  0.00000000  1.0
  Ru  Ru25  1  0.00000000  0.50000000  0.50000000  1.0

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