YEr(BiRh)2

高熵材料 HEA

MP-ID: mp-3250424 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

YEr(BiRh)2

MP-ID

mp-3250424

Elements

Sites

Density

10.1146

g/cm³

Volume

288.92

Å³

Cell a

6.6130

Cell b

4.6754

Cell c

9.3446

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_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
9.46	9.3446	2.5	(0,0,1)
16.42	5.3981	1.6	(1,0,1)
23.30	3.8176	16.3	(1,1,0)
23.31	3.8160	16.2	(1,0,2)
26.97	3.3065	17.0	(2,0,0)
26.98	3.3049	33.9	(0,1,2)
38.51	2.3377	25.0	(0,2,0)
38.51	2.3375	100.0	(2,1,2)
38.54	2.3362	25.0	(0,0,4)
45.49	1.9939	2.8	(3,1,0)
45.50	1.9936	2.9	(3,0,2)
45.50	1.9934	5.6	(1,2,2)
45.52	1.9927	5.7	(1,1,4)
47.64	1.9088	7.6	(2,2,0)
47.66	1.9080	7.6	(2,0,4)
55.59	1.6533	8.6	(4,0,0)
55.62	1.6525	17.3	(0,2,4)
61.09	1.5169	1.2	(1,3,0)
61.09	1.5169	2.4	(3,2,2)
61.10	1.5166	2.3	(3,1,4)
61.13	1.5160	1.2	(1,0,6)
62.85	1.4786	6.8	(4,1,2)
62.86	1.4784	3.4	(0,3,2)
62.87	1.4782	6.8	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.84073

eV/atom

Energy/atom

-37.42674

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.4267

eV/atom

Volume/atom

24.08

Å³

c/a Ratio

1.4131

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

Bi · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

2.1084

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.408%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4465

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.008

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250424

Reference Citation

The crystal structure and related material properties of YEr(BiRh)2 were obtained from the Materials Project database (MP-ID: mp-3250424, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_YEr(BiRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61304076
_cell_length_b   4.67538985
_cell_length_c   9.34463207
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YEr(BiRh)2
_chemical_formula_sum   'Y2 Er2 Bi4 Rh4'
_cell_volume   288.92241500
_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
  Y  Y0  1  0.00211003  0.00000000  0.37450798  1.0
  Y  Y1  1  0.50210903  0.50000100  0.62549202  1.0
  Er  Er2  1  0.49822908  0.50000100  0.12432252  1.0
  Er  Er3  1  0.99822808  0.00000000  0.87567948  1.0
  Bi  Bi4  1  0.99792438  0.50000100  0.12469964  1.0
  Bi  Bi5  1  0.50193985  0.00000000  0.37458973  1.0
  Bi  Bi6  1  0.00194085  0.50000100  0.62541027  1.0
  Bi  Bi7  1  0.49792538  0.00000000  0.87530036  1.0
  Rh  Rh8  1  0.74621058  0.00000000  0.12251420  1.0
  Rh  Rh9  1  0.25358208  0.50000100  0.37246504  1.0
  Rh  Rh10  1  0.75358308  0.00000000  0.62753496  1.0
  Rh  Rh11  1  0.24621058  0.50000100  0.87748580  1.0

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