Er4ReB12Rh

高熵材料 HEA

MP-ID: mp-3293670 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Er4ReB12Rh

MP-ID

mp-3293670

Elements

Sites

Density

9.5123

g/cm³

Volume

379.82

Å³

Cell a

3.6449

Cell b

9.0880

Cell c

11.4667

α Angle

90.43

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
7.71	11.4664	2.3	(0,0,1)
9.73	9.0877	3.6	(0,1,0)
12.38	7.1484	1.8	(0,1,-1)
12.47	7.0961	3.5	(0,1,1)
24.42	3.6449	100.0	(1,0,0)
25.10	3.5480	1.8	(0,2,2)
27.51	3.2422	1.2	(1,1,1)
30.45	2.9359	16.1	(0,2,-3)
30.46	2.9342	16.6	(0,3,-1)
30.58	2.9233	19.4	(0,3,1)
30.68	2.9141	16.3	(0,2,3)
31.20	2.8666	22.4	(0,0,4)
32.69	2.7398	13.7	(0,1,-4)
32.83	2.7279	13.5	(0,1,4)
33.35	2.6868	14.1	(0,3,-2)
33.56	2.6700	11.1	(0,3,2)
35.30	2.5424	1.7	(1,2,2)
36.95	2.4328	2.6	(0,2,-4)
37.75	2.3828	4.9	(0,3,-3)
38.04	2.3654	7.0	(0,3,3)
39.41	2.2864	19.7	(1,2,-3)
39.42	2.2856	20.3	(1,3,-1)
39.52	2.2805	23.6	(1,3,1)
39.60	2.2761	20.0	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.74069

eV/atom

Energy/atom

-17.42985

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4299

eV/atom

Volume/atom

10.55

Å³

c/a Ratio

3.1460

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

4.7547

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3418

smaller = more stable mixing

VEC

5.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.695

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkhq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293670

Reference Citation

The crystal structure and related material properties of Er4ReB12Rh were obtained from the Materials Project database (MP-ID: mp-3293670, 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_Er4ReB12Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64486238
_cell_length_b   9.08795552
_cell_length_c   11.46671377
_cell_angle_alpha   90.43273675
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4ReB12Rh
_chemical_formula_sum   'Er8 Re2 B24 Rh2'
_cell_volume   379.81657449
_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
  Er  Er0  1  0.00000000  0.31720838  0.41034282  1.0
  Er  Er1  1  0.00000000  0.68279162  0.58965718  1.0
  Er  Er2  1  0.00000000  0.82674695  0.08164381  1.0
  Er  Er3  1  0.00000000  0.17325305  0.91835619  1.0
  Er  Er4  1  0.00000000  0.94533805  0.37196106  1.0
  Er  Er5  1  0.00000000  0.05466195  0.62803894  1.0
  Er  Er6  1  0.00000000  0.44247136  0.12645115  1.0
  Er  Er7  1  0.00000000  0.55752864  0.87354885  1.0
  Re  Re8  1  0.00000000  0.13867441  0.18012232  1.0
  Re  Re9  1  0.00000000  0.86132559  0.81987768  1.0
  B  B10  1  0.50000000  0.55424173  0.43410605  1.0
  B  B11  1  0.50000000  0.44575827  0.56589395  1.0
  B  B12  1  0.50000000  0.05308995  0.06735676  1.0
  B  B13  1  0.50000000  0.94691005  0.93264324  1.0
  B  B14  1  0.50000000  0.74887513  0.42128657  1.0
  B  B15  1  0.50000000  0.25112487  0.57871343  1.0
  B  B16  1  0.50000000  0.24819174  0.08089734  1.0
  B  B17  1  0.50000000  0.75180826  0.91910266  1.0
  B  B18  1  0.50000000  0.79100960  0.26538336  1.0
  B  B19  1  0.50000000  0.20899040  0.73461664  1.0
  B  B20  1  0.50000000  0.29299376  0.23484265  1.0
  B  B21  1  0.50000000  0.70700624  0.76515735  1.0
  B  B22  1  0.50000000  0.63221463  0.18347837  1.0
  B  B23  1  0.50000000  0.36778537  0.81652163  1.0
  B  B24  1  0.50000000  0.13198884  0.31497339  1.0
  B  B25  1  0.50000000  0.86801116  0.68502661  1.0
  B  B26  1  0.50000000  0.98244979  0.21292323  1.0
  B  B27  1  0.50000000  0.01755021  0.78707677  1.0
  B  B28  1  0.50000000  0.48328064  0.28766090  1.0
  B  B29  1  0.50000000  0.51671936  0.71233910  1.0
  B  B30  1  0.50000000  0.60708098  0.02989466  1.0
  B  B31  1  0.50000000  0.39291902  0.97010534  1.0
  B  B32  1  0.50000000  0.10832568  0.47083968  1.0
  B  B33  1  0.50000000  0.89167432  0.52916032  1.0
  Rh  Rh34  1  0.00000000  0.63774049  0.32156894  1.0
  Rh  Rh35  1  0.00000000  0.36225951  0.67843106  1.0

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