CeDy5TcRu

高熵材料 HEA

MP-ID: mp-3295845 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

CeDy5TcRu

MP-ID

mp-3295845

Elements

Sites

Density

8.9534

g/cm³

Volume

427.20

Å³

Cell a

6.3554

Cell b

7.1762

Cell c

9.3667

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

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
9.44	9.3667	2.2	(0,0,1)
18.65	4.7578	5.5	(1,1,0)
18.95	4.6834	1.6	(0,0,2)
20.94	4.2419	11.7	(1,1,1)
24.81	3.5881	4.2	(0,2,0)
26.60	3.3507	11.2	(0,2,1)
26.71	3.3376	13.0	(1,1,2)
28.08	3.1777	4.0	(2,0,0)
28.57	3.1245	22.3	(1,2,0)
30.15	2.9640	40.5	(1,2,1)
30.77	2.9056	64.2	(2,1,0)
31.41	2.8483	49.3	(0,2,2)
31.94	2.8023	100.0	(1,0,3)
32.26	2.7751	61.2	(2,1,1)
34.10	2.6296	27.1	(2,0,2)
34.35	2.6104	67.4	(1,1,3)
34.51	2.5992	65.9	(1,2,2)
36.39	2.4690	19.1	(2,1,2)
37.82	2.3789	4.3	(2,2,0)
38.21	2.3554	29.5	(0,2,3)
38.44	2.3417	12.6	(0,0,4)
39.07	2.3057	21.9	(2,2,1)
40.28	2.2387	30.5	(1,3,0)
40.86	2.2086	4.5	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.27379

eV/atom

Energy/atom

-30.54115

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5412

eV/atom

Volume/atom

26.70

Å³

c/a Ratio

1.4738

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8483

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

8.7178

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.162%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3756

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.856

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295845

Reference Citation

The crystal structure and related material properties of CeDy5TcRu were obtained from the Materials Project database (MP-ID: mp-3295845, 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_CeDy5TcRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35544218
_cell_length_b   7.17618044
_cell_length_c   9.36671462
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeDy5TcRu
_chemical_formula_sum   'Ce2 Dy10 Tc2 Ru2'
_cell_volume   427.19524549
_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  0.87310405  0.56209923  0.25000000  1.0
  Ce  Ce1  1  0.62689595  0.06209923  0.25000000  1.0
  Dy  Dy2  1  0.33159151  0.67842388  0.06062947  1.0
  Dy  Dy3  1  0.16840849  0.17842388  0.43937053  1.0
  Dy  Dy4  1  0.67347215  0.32531781  0.56874852  1.0
  Dy  Dy5  1  0.82652785  0.82531781  0.93125148  1.0
  Dy  Dy6  1  0.67347215  0.32531781  0.93125148  1.0
  Dy  Dy7  1  0.82652785  0.82531781  0.56874852  1.0
  Dy  Dy8  1  0.33159151  0.67842388  0.43937053  1.0
  Dy  Dy9  1  0.16840849  0.17842388  0.06062947  1.0
  Dy  Dy10  1  0.13445598  0.45624132  0.75000000  1.0
  Dy  Dy11  1  0.36554402  0.95624132  0.75000000  1.0
  Tc  Tc12  1  0.99765980  0.86116498  0.25000000  1.0
  Tc  Tc13  1  0.50234020  0.36116498  0.25000000  1.0
  Ru  Ru14  1  0.96706814  0.11300808  0.75000000  1.0
  Ru  Ru15  1  0.53293186  0.61300808  0.75000000  1.0

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