Er4B12IrW

高熵材料 HEA

MP-ID: mp-3295650 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Er4B12IrW

MP-ID

mp-3295650

Elements

Sites

Density

10.2009

g/cm³

Volume

382.48

Å³

Cell a

3.6271

Cell b

9.1380

Cell c

11.5403

α Angle

90.39

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
15.36	5.7700	2.9	(0,0,2)
18.13	4.8937	1.8	(0,1,-2)
18.24	4.8640	1.2	(0,1,2)
24.54	3.6271	100.0	(1,0,0)
30.27	2.9524	15.6	(0,2,-3)
30.30	2.9500	19.1	(0,3,-1)
30.40	2.9402	15.9	(0,3,1)
30.48	2.9329	14.3	(0,2,3)
31.00	2.8850	20.8	(0,0,4)
32.48	2.7565	13.9	(0,1,-4)
32.61	2.7458	15.7	(0,1,4)
33.17	2.7012	12.0	(0,3,-2)
33.36	2.6862	13.3	(0,3,2)
37.54	2.3958	6.3	(0,3,-3)
37.80	2.3802	8.0	(0,3,3)
39.35	2.2898	18.7	(1,2,-3)
39.37	2.2886	22.7	(1,3,-1)
39.44	2.2845	4.4	(0,4,0)
39.45	2.2840	19.3	(1,3,1)
39.51	2.2806	17.4	(1,2,3)
39.93	2.2579	25.3	(1,0,4)
40.19	2.2439	1.2	(0,4,-1)
40.24	2.2413	2.0	(0,1,-5)
40.37	2.2342	2.4	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.71246

eV/atom

Energy/atom

-18.91163

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9116

eV/atom

Volume/atom

10.62

Å³

c/a Ratio

3.1817

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003400

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

1.9247

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3557

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.292

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295650

Reference Citation

The crystal structure and related material properties of Er4B12IrW were obtained from the Materials Project database (MP-ID: mp-3295650, 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_Er4B12IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62706792
_cell_length_b   9.13801912
_cell_length_c   11.54026415
_cell_angle_alpha   90.38596370
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4B12IrW
_chemical_formula_sum   'Er8 B24 Ir2 W2'
_cell_volume   382.48432889
_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  0.31665425  0.41058607  1.0
  Er  Er1  1  0.00000000  0.68334575  0.58941393  1.0
  Er  Er2  1  0.00000000  0.82560800  0.08251594  1.0
  Er  Er3  1  0.00000000  0.17439200  0.91748406  1.0
  Er  Er4  1  0.00000000  0.94528352  0.37312080  1.0
  Er  Er5  1  0.00000000  0.05471648  0.62687920  1.0
  Er  Er6  1  0.00000000  0.44320211  0.12588136  1.0
  Er  Er7  1  0.00000000  0.55679789  0.87411864  1.0
  B  B8  1  0.50000000  0.55385749  0.43402841  1.0
  B  B9  1  0.50000000  0.44614251  0.56597159  1.0
  B  B10  1  0.50000000  0.05146857  0.06625470  1.0
  B  B11  1  0.50000000  0.94853143  0.93374530  1.0
  B  B12  1  0.50000000  0.74920249  0.42117747  1.0
  B  B13  1  0.50000000  0.25079751  0.57882253  1.0
  B  B14  1  0.50000000  0.24941371  0.07919331  1.0
  B  B15  1  0.50000000  0.75058629  0.92080669  1.0
  B  B16  1  0.50000000  0.79071255  0.26641826  1.0
  B  B17  1  0.50000000  0.20928745  0.73358174  1.0
  B  B18  1  0.50000000  0.29547846  0.23602448  1.0
  B  B19  1  0.50000000  0.70452154  0.76397552  1.0
  B  B20  1  0.50000000  0.63154806  0.18489414  1.0
  B  B21  1  0.50000000  0.36845194  0.81510586  1.0
  B  B22  1  0.50000000  0.13230227  0.31708807  1.0
  B  B23  1  0.50000000  0.86769773  0.68291193  1.0
  B  B24  1  0.50000000  0.97902587  0.21382304  1.0
  B  B25  1  0.50000000  0.02097413  0.78617696  1.0
  B  B26  1  0.50000000  0.48239977  0.28786741  1.0
  B  B27  1  0.50000000  0.51760023  0.71213259  1.0
  B  B28  1  0.50000000  0.60664091  0.03045595  1.0
  B  B29  1  0.50000000  0.39335909  0.96954405  1.0
  B  B30  1  0.50000000  0.10861659  0.47126216  1.0
  B  B31  1  0.50000000  0.89138341  0.52873784  1.0
  Ir  Ir32  1  0.00000000  0.63708685  0.32257534  1.0
  Ir  Ir33  1  0.00000000  0.36291315  0.67742466  1.0
  W  W34  1  0.00000000  0.13896828  0.18105438  1.0
  W  W35  1  0.00000000  0.86103172  0.81894562  1.0

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