Gd4Er(SiB4)2

高熵材料 HEA

MP-ID: mp-3293525 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Gd4Er(SiB4)2

MP-ID

mp-3293525

Elements

Sites

Density

7.2386

g/cm³

Volume

430.78

Å³

Cell a

7.2614

Cell b

7.2614

Cell c

8.1698

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.83	8.1698	3.2	(0,0,1)
17.27	5.1346	1.4	(1,1,0)
20.43	4.3473	16.2	(1,1,1)
21.76	4.0849	20.1	(0,0,2)
24.52	3.6307	11.3	(2,0,0)
26.87	3.3178	20.9	(2,0,1)
27.47	3.2474	65.2	(2,1,0)
27.91	3.1967	23.9	(1,1,2)
29.60	3.0178	6.0	(2,1,1)
32.89	2.7233	14.9	(0,0,3)
33.01	2.7137	88.6	(2,0,2)
34.95	2.5673	22.1	(2,2,0)
35.31	2.5420	100.0	(2,1,2)
36.69	2.4492	3.7	(2,2,1)
37.38	2.4058	1.9	(1,1,3)
39.23	2.2963	35.7	(3,1,0)
40.82	2.2106	7.2	(3,1,1)
41.55	2.1737	1.4	(2,2,2)
43.36	2.0867	6.7	(2,1,3)
44.35	2.0424	18.5	(0,0,4)
45.01	2.0140	3.6	(3,2,0)
45.30	2.0017	1.0	(3,1,2)
48.75	1.8681	8.7	(2,2,3)
51.33	1.7801	2.0	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.71110

eV/atom

Energy/atom

-19.63322

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6332

eV/atom

Volume/atom

14.36

Å³

c/a Ratio

1.1251

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

57.5203

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.133530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

0.8054

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3819

smaller = more stable mixing

VEC

3.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.715

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkcb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293525

Reference Citation

The crystal structure and related material properties of Gd4Er(SiB4)2 were obtained from the Materials Project database (MP-ID: mp-3293525, 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_Gd4Er(SiB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26142303
_cell_length_b   7.26142303
_cell_length_c   8.16976002
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd4Er(SiB4)2
_chemical_formula_sum   'Gd8 Er2 Si4 B16'
_cell_volume   430.77726700
_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
  Gd  Gd0  1  0.68066877  0.18066877  0.22638009  1.0
  Gd  Gd1  1  0.31933123  0.81933123  0.77361991  1.0
  Gd  Gd2  1  0.31933123  0.81933123  0.22638009  1.0
  Gd  Gd3  1  0.81933123  0.68066877  0.22638009  1.0
  Gd  Gd4  1  0.81933123  0.68066877  0.77361991  1.0
  Gd  Gd5  1  0.68066877  0.18066877  0.77361991  1.0
  Gd  Gd6  1  0.18066877  0.31933123  0.77361991  1.0
  Gd  Gd7  1  0.18066877  0.31933123  0.22638009  1.0
  Er  Er8  1  0.00000000  0.00000000  0.50000000  1.0
  Er  Er9  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si10  1  0.11486888  0.61486888  0.50000000  1.0
  Si  Si11  1  0.88513112  0.38513112  0.50000000  1.0
  Si  Si12  1  0.38513112  0.11486888  0.50000000  1.0
  Si  Si13  1  0.61486888  0.88513112  0.50000000  1.0
  B  B14  1  0.17193867  0.03914772  0.00000000  1.0
  B  B15  1  0.82806133  0.96085228  0.00000000  1.0
  B  B16  1  0.96085228  0.17193867  0.00000000  1.0
  B  B17  1  0.32806133  0.53914772  0.00000000  1.0
  B  B18  1  0.03914772  0.82806133  0.00000000  1.0
  B  B19  1  0.67193867  0.46085228  0.00000000  1.0
  B  B20  1  0.53914772  0.67193867  0.00000000  1.0
  B  B21  1  0.46085228  0.32806133  0.00000000  1.0
  B  B22  1  0.09087939  0.59087939  0.00000000  1.0
  B  B23  1  0.90912061  0.40912061  0.00000000  1.0
  B  B24  1  0.40912061  0.09087939  0.00000000  1.0
  B  B25  1  0.59087939  0.90912061  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.15939498  1.0
  B  B27  1  0.00000000  0.00000000  0.84060502  1.0
  B  B28  1  0.50000000  0.50000000  0.84060502  1.0
  B  B29  1  0.50000000  0.50000000  0.15939498  1.0

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