Tm4Al18NiRh5

高熵材料 HEA

MP-ID: mp-3293745 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tm4Al18NiRh5

MP-ID

mp-3293745

Elements

Sites

Density

6.3857

g/cm³

Volume

451.07

Å³

Cell a

7.4677

Cell b

7.4677

Cell c

9.3144

α Angle

90.16

β Angle

90.16

γ Angle

119.73

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
13.65	6.4849	6.4	(1,0,-1,0)
13.71	6.4584	25.6	(1,-1,0,0)
16.62	5.3341	27.2	(1,0,-1,-1)
16.70	5.3100	13.0	(1,0,-1,1)
23.46	3.7914	5.1	(1,0,-1,-2)
23.55	3.7775	5.8	(1,-1,0,2)
23.57	3.7741	5.2	(1,0,-1,2)
23.73	3.7492	2.7	(1,1,-2,0)
23.83	3.7338	6.1	(2,-1,-1,0)
25.56	3.4848	20.0	(1,1,-2,-1)
25.66	3.4713	14.0	(1,1,-2,1)
25.68	3.4691	29.9	(2,-1,-1,-1)
25.73	3.4624	41.5	(2,-1,-1,1)
27.51	3.2424	1.5	(2,0,-2,0)
27.62	3.2292	10.9	(2,-2,0,0)
29.12	3.0668	6.3	(2,0,-2,-1)
29.21	3.0576	11.5	(2,0,-2,1)
30.53	2.9284	26.8	(1,1,-2,-2)
30.65	2.9171	26.1	(2,-1,-1,-2)
30.65	2.9171	26.1	(1,-2,1,2)
30.70	2.9125	26.7	(1,1,-2,2)
30.73	2.9092	50.3	(2,-1,-1,2)
31.90	2.8056	3.8	(1,0,-1,-3)
32.02	2.7951	7.4	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.85511

eV/atom

Energy/atom

-14.93814

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-14.9381

eV/atom

Volume/atom

16.11

Å³

c/a Ratio

1.2473

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9887

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2198

J/mol·K

Ω Parameter

1.3235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3093

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.204

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293745

Reference Citation

The crystal structure and related material properties of Tm4Al18NiRh5 were obtained from the Materials Project database (MP-ID: mp-3293745, 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_Tm4Al18NiRh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46774366
_cell_length_b   7.46774336
_cell_length_c   9.31443099
_cell_angle_alpha   90.16049937
_cell_angle_beta   90.16050583
_cell_angle_gamma   119.72737703
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4Al18NiRh5
_chemical_formula_sum   'Tm4 Al18 Ni1 Rh5'
_cell_volume   451.07162381
_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
  Tm  Tm0  1  0.99437969  0.66920581  0.24968063  1.0
  Tm  Tm1  1  0.00562031  0.33079419  0.75031937  1.0
  Tm  Tm2  1  0.66920581  0.99437969  0.24968063  1.0
  Tm  Tm3  1  0.33079419  0.00562031  0.75031937  1.0
  Al  Al4  1  0.12378485  0.12378485  0.24685120  1.0
  Al  Al5  1  0.87621515  0.87621515  0.75314880  1.0
  Al  Al6  1  0.99955710  0.33226721  0.07439466  1.0
  Al  Al7  1  0.00044290  0.66773279  0.92560534  1.0
  Al  Al8  1  0.99967662  0.66602621  0.57486438  1.0
  Al  Al9  1  0.33397379  0.00032338  0.42513562  1.0
  Al  Al10  1  0.00032338  0.33397379  0.42513562  1.0
  Al  Al11  1  0.66602621  0.99967662  0.57486438  1.0
  Al  Al12  1  0.66773279  0.00044290  0.92560534  1.0
  Al  Al13  1  0.33226721  0.99955710  0.07439466  1.0
  Al  Al14  1  0.33321183  0.33321183  0.55079397  1.0
  Al  Al15  1  0.66678817  0.66678817  0.44920603  1.0
  Al  Al16  1  0.66975360  0.66975360  0.04848077  1.0
  Al  Al17  1  0.33024640  0.33024640  0.95151923  1.0
  Al  Al18  1  0.33852624  0.54817149  0.24933514  1.0
  Al  Al19  1  0.66147376  0.45182851  0.75066486  1.0
  Al  Al20  1  0.54817149  0.33852624  0.24933514  1.0
  Al  Al21  1  0.45182851  0.66147376  0.75066486  1.0
  Ni  Ni22  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh23  1  0.67259525  0.32740475  0.00000000  1.0
  Rh  Rh24  1  0.32740475  0.67259525  0.00000000  1.0
  Rh  Rh25  1  0.32747581  0.67252419  0.50000000  1.0
  Rh  Rh26  1  0.67252419  0.32747581  0.50000000  1.0
  Rh  Rh27  1  0.00000000  0.00000000  0.50000000  1.0

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