Ce4Tm6TcRu3

高熵材料 HEA

MP-ID: mp-3295112 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ce4Tm6TcRu3

MP-ID

mp-3295112

Elements

Sites

Density

9.1592

g/cm³

Volume

358.11

Å³

Cell a

6.3575

Cell b

6.9557

Cell c

8.7590

α Angle

95.35

β Angle

111.60

γ Angle

90.66

Space Group

Point Group

Crystal System

Triclinic

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
14.94	5.9315	4.4	(1,0,-1)
15.01	5.9037	3.6	(1,0,0)
19.98	4.4436	20.1	(1,-1,-1)
20.25	4.3845	17.3	(1,1,0)
25.76	3.4584	24.1	(0,2,0)
25.92	3.4378	7.8	(1,-1,-2)
26.21	3.3996	6.0	(1,1,1)
26.95	3.3084	2.0	(0,2,-1)
28.07	3.1785	3.9	(2,0,-1)
29.12	3.0665	19.7	(0,2,1)
29.27	3.0507	33.9	(1,-2,0)
29.54	3.0235	33.8	(1,2,-1)
30.13	2.9657	2.9	(2,0,-2)
30.27	2.9531	6.1	(1,-2,-1)
30.28	2.9518	5.4	(2,0,0)
30.60	2.9217	5.9	(1,2,0)
30.82	2.9015	80.4	(2,-1,-1)
30.89	2.8944	94.6	(1,0,-3)
31.07	2.8783	100.0	(1,0,2)
31.11	2.8749	77.9	(2,1,-1)
32.23	2.7777	36.8	(0,2,-2)
32.37	2.7659	30.6	(1,-2,1)
32.38	2.7648	13.9	(2,-1,0)
32.46	2.7581	31.6	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.36988

eV/atom

Energy/atom

-31.53609

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5361

eV/atom

Volume/atom

25.58

Å³

c/a Ratio

1.3777

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5744

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

2.5739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4279

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.274

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295112

Reference Citation

The crystal structure and related material properties of Ce4Tm6TcRu3 were obtained from the Materials Project database (MP-ID: mp-3295112, 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_Ce4Tm6TcRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35749549
_cell_length_b   6.95572010
_cell_length_c   8.75899184
_cell_angle_alpha   95.35355832
_cell_angle_beta   111.60289526
_cell_angle_gamma   90.65826978
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4Tm6TcRu3
_chemical_formula_sum   'Ce4 Tm6 Tc1 Ru3'
_cell_volume   358.11330381
_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
  Ce  Ce0  1  0.78007707  0.10134884  0.80656648  1.0
  Ce  Ce1  1  0.97525578  0.39919502  0.19166994  1.0
  Ce  Ce2  1  0.21247729  0.89911701  0.19001359  1.0
  Ce  Ce3  1  0.01994586  0.59986705  0.80620201  1.0
  Tm  Tm4  1  0.20819036  0.18636901  0.56717799  1.0
  Tm  Tm5  1  0.64014319  0.31439073  0.43140393  1.0
  Tm  Tm6  1  0.79029550  0.81437328  0.43242251  1.0
  Tm  Tm7  1  0.35653392  0.68668036  0.56678276  1.0
  Tm  Tm8  1  0.41910558  0.24954052  0.99998952  1.0
  Tm  Tm9  1  0.57765188  0.75179737  0.00083343  1.0
  Tc  Tc10  1  0.64912263  0.40671810  0.78427170  1.0
  Ru  Ru11  1  0.84584318  0.09464637  0.22558669  1.0
  Ru  Ru12  1  0.37156966  0.59053747  0.22104944  1.0
  Ru  Ru13  1  0.15378708  0.90541587  0.77603099  1.0

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