Er4Tm(InSb)2

高熵材料 HEA

MP-ID: mp-3295900 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Er4Tm(InSb)2

MP-ID

mp-3295900

Elements

Sites

Density

8.7929

g/cm³

Volume

495.21

Å³

Cell a

8.6855

Cell b

8.6855

Cell c

8.0184

α Angle

90.00

β Angle

90.00

γ Angle

125.05

Space Group

Cmce

Point Group

mmm

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
11.48	7.7058	8.3	(1,-1,0)
23.08	3.8529	2.7	(2,-2,0)
24.84	3.5846	24.0	(1,1,1)
25.51	3.4923	11.3	(1,0,2)
27.44	3.2502	10.4	(0,2,1)
27.44	3.2502	10.4	(2,0,1)
30.40	2.9403	100.0	(2,-1,2)
31.57	2.8343	43.7	(1,1,2)
32.22	2.7780	39.0	(2,-2,2)
32.23	2.7774	41.3	(3,-1,0)
33.08	2.7079	31.2	(3,-2,1)
34.16	2.6244	86.3	(3,-1,1)
34.93	2.5686	25.0	(3,-3,0)
35.89	2.5019	60.6	(1,0,3)
35.91	2.5010	62.2	(2,1,1)
38.52	2.3374	22.7	(3,-2,2)
39.47	2.2831	1.4	(3,-1,2)
39.64	2.2737	3.9	(2,-1,3)
39.65	2.2730	4.2	(3,0,1)
40.57	2.2236	1.3	(1,1,3)
41.02	2.2004	3.4	(2,1,2)
42.30	2.1364	2.7	(2,0,3)
44.13	2.0523	10.1	(4,-3,1)
46.37	1.9581	13.6	(3,-2,3)

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Energy Properties

Formation Energy/atom

-0.89345

eV/atom

Energy/atom

-30.60374

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6037

eV/atom

Volume/atom

27.51

Å³

c/a Ratio

0.9232

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9256

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

4.7077

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.178%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3463

smaller = more stable mixing

VEC

8.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.921

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295900

Reference Citation

The crystal structure and related material properties of Er4Tm(InSb)2 were obtained from the Materials Project database (MP-ID: mp-3295900, 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_Er4Tm(InSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68552916
_cell_length_b   8.68552992
_cell_length_c   8.01843385
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.04762780
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4Tm(InSb)2
_chemical_formula_sum   'Er8 Tm2 In4 Sb4'
_cell_volume   495.21485761
_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  0.03260056  0.30428893  0.33418603  1.0
  Er  Er1  1  0.96739944  0.69571107  0.66581397  1.0
  Er  Er2  1  0.46739944  0.19571107  0.83418603  1.0
  Er  Er3  1  0.80428893  0.53260056  0.16581397  1.0
  Er  Er4  1  0.53260056  0.80428893  0.16581397  1.0
  Er  Er5  1  0.19571107  0.46739944  0.83418603  1.0
  Er  Er6  1  0.69571107  0.96739944  0.66581397  1.0
  Er  Er7  1  0.30428893  0.03260056  0.33418603  1.0
  Tm  Tm8  1  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm9  1  0.50000000  0.50000000  0.50000000  1.0
  In  In10  1  0.37027797  0.37027797  0.12918771  1.0
  In  In11  1  0.62972203  0.62972203  0.87081229  1.0
  In  In12  1  0.12972203  0.12972203  0.62918771  1.0
  In  In13  1  0.87027797  0.87027797  0.37081229  1.0
  Sb  Sb14  1  0.79655729  0.20344271  0.00000000  1.0
  Sb  Sb15  1  0.20344271  0.79655729  0.00000000  1.0
  Sb  Sb16  1  0.70344271  0.29655729  0.50000000  1.0
  Sb  Sb17  1  0.29655729  0.70344271  0.50000000  1.0

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