TbY(H3Rh)2

高熵材料 HEA

MP-ID: mp-3251109 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TbY(H3Rh)2

MP-ID

mp-3251109

Elements

Sites

Density

7.5914

g/cm³

Volume

100.55

Å³

Cell a

5.9718

Cell b

5.9718

Cell c

4.6584

α Angle

90.00

β Angle

90.00

γ Angle

142.75

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
15.66	5.6590	19.6	(1,-1,0)
19.05	4.6584	4.2	(0,0,1)
24.63	3.6145	2.7	(1,0,0)
24.75	3.5966	4.1	(1,-1,1)
31.32	2.8557	100.0	(1,0,1)
31.62	2.8295	36.5	(2,-2,0)
33.41	2.6823	9.2	(2,-1,0)
33.41	2.6823	9.2	(1,-2,0)
37.18	2.4184	19.3	(2,-2,1)
38.66	2.3292	35.4	(0,0,2)
38.74	2.3245	93.3	(2,-1,1)
41.94	2.1539	3.7	(1,-1,2)
46.38	1.9579	1.0	(1,0,2)
47.69	1.9071	20.1	(1,1,0)
48.24	1.8864	2.9	(3,-3,0)
50.50	1.8073	1.0	(2,0,0)
50.50	1.8073	1.0	(0,2,0)
50.77	1.7983	19.0	(2,-2,2)
50.84	1.7961	1.6	(3,-2,1)
50.84	1.7961	1.6	(2,-3,1)
52.00	1.7587	5.7	(2,-1,2)
52.00	1.7587	5.7	(1,-2,2)
52.33	1.7484	8.6	(3,-3,1)
58.35	1.5814	6.2	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.70599

eV/atom

Energy/atom

-12.76030

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7603

eV/atom

Volume/atom

10.06

Å³

c/a Ratio

0.7801

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

1.8006

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

84.766%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4260

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.015

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251109

Reference Citation

The crystal structure and related material properties of TbY(H3Rh)2 were obtained from the Materials Project database (MP-ID: mp-3251109, 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_TbY(H3Rh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97175709
_cell_length_b   5.97175624
_cell_length_c   4.65844263
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.75192529
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbY(H3Rh)2
_chemical_formula_sum   'Tb1 Y1 H6 Rh2'
_cell_volume   100.55232687
_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
  Tb  Tb0  1  0.62954962  0.37044938  0.75000100  1.0
  Y  Y1  1  0.37018852  0.62981048  0.25000000  1.0
  H  H2  1  0.81381503  0.18618297  0.00535575  1.0
  H  H3  1  0.57930839  0.42068961  0.25000000  1.0
  H  H4  1  0.81381503  0.18618297  0.49464525  1.0
  H  H5  1  0.18662559  0.81337241  0.50433572  1.0
  H  H6  1  0.41997355  0.58002445  0.75000100  1.0
  H  H7  1  0.18662559  0.81337241  0.99566428  1.0
  Rh  Rh8  1  0.08305276  0.91694524  0.25000000  1.0
  Rh  Rh9  1  0.91703492  0.08296308  0.75000100  1.0

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