TmPa2(AlRh)3

高熵材料 HEA

MP-ID: mp-3251115 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TmPa2(AlRh)3

MP-ID

mp-3251115

Elements

Sites

Density

10.0024

g/cm³

Volume

169.44

Å³

Cell a

6.8307

Cell b

7.0123

Cell c

4.0505

α Angle

90.00

β Angle

90.00

γ Angle

119.15

Space Group

Amm2

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
14.46	6.1243	24.8	(0,1,0)
14.85	5.9657	2.9	(1,-1,0)
14.85	5.9657	2.9	(1,0,0)
21.94	4.0505	35.0	(0,0,1)
25.42	3.5046	30.8	(1,-2,0)
26.09	3.4154	11.4	(2,-1,0)
26.60	3.3511	1.3	(1,-1,1)
29.16	3.0622	22.3	(0,2,0)
29.96	2.9829	12.7	(2,-2,0)
29.96	2.9829	12.7	(2,0,0)
33.82	2.6503	31.9	(1,-2,1)
33.82	2.6503	31.9	(1,1,1)
34.35	2.6110	47.4	(2,-1,1)
36.79	2.4427	35.8	(0,2,1)
37.44	2.4019	100.0	(2,-2,1)
39.06	2.3059	17.4	(1,-3,0)
39.53	2.2800	11.2	(2,-3,0)
40.29	2.2386	5.8	(3,-2,0)
44.37	2.0414	4.8	(0,3,0)
44.75	2.0252	31.6	(0,0,2)
45.25	2.0039	8.7	(1,-3,1)
45.25	2.0039	8.7	(1,2,1)
45.62	1.9886	7.6	(3,-3,0)
45.62	1.9886	7.6	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.93133

eV/atom

Energy/atom

-32.20223

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.2022

eV/atom

Volume/atom

18.83

Å³

c/a Ratio

0.5930

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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 · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

3.2078

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3761

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251115

Reference Citation

The crystal structure and related material properties of TmPa2(AlRh)3 were obtained from the Materials Project database (MP-ID: mp-3251115, 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_TmPa2(AlRh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83070218
_cell_length_b   7.01225652
_cell_length_c   4.05047786
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.14717462
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmPa2(AlRh)3
_chemical_formula_sum   'Tm1 Pa2 Al3 Rh3'
_cell_volume   169.44486978
_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  0.41740851  1.00000000  0.00000000  1.0
  Pa  Pa1  1  0.00124437  0.42333757  0.00000000  1.0
  Pa  Pa2  1  0.57790580  0.57666243  0.00000000  1.0
  Al  Al3  1  0.23293124  0.22131270  0.50000000  1.0
  Al  Al4  1  0.01161954  0.77868730  0.50000000  1.0
  Al  Al5  1  0.75357721  0.00000000  0.50000000  1.0
  Rh  Rh6  1  0.69399320  0.36438627  0.50000000  1.0
  Rh  Rh7  1  0.32960494  0.63561373  0.50000000  1.0
  Rh  Rh8  1  0.98171419  0.00000000  0.00000000  1.0

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