Er7Tm(LuSb)12

High-Entropy Materials HEA

MP-ID: mp-3295193 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Er7Tm(LuSb)12

MP-ID

mp-3295193

Elements

Sites

Density

9.6383

g/cm³

Volume

844.28

Å³

Cell a

8.0029

Cell b

9.0659

Cell c

11.6368

α Angle

90.00

β Angle

90.02

γ Angle

90.00

Space Group

Point Group

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
14.77	5.9997	1.0	(1,1,0)
15.23	5.8184	6.3	(0,0,2)
18.85	4.7069	3.3	(1,0,-2)
18.86	4.7052	3.2	(1,0,2)
19.58	4.5329	10.7	(0,2,0)
24.90	3.5758	1.1	(0,2,2)
25.52	3.4910	2.4	(1,0,-3)
25.52	3.4900	2.4	(1,0,3)
27.04	3.2976	2.0	(2,0,-2)
27.05	3.2964	1.9	(2,0,2)
27.31	3.2650	17.6	(1,2,-2)
27.32	3.2645	17.6	(1,2,2)
28.81	3.0990	2.3	(2,1,-2)
28.82	3.0980	2.3	(2,1,2)
30.73	2.9092	27.7	(0,0,4)
30.78	2.9051	86.9	(2,2,-1)
30.78	2.9047	86.5	(2,2,1)
31.65	2.8271	60.1	(1,3,0)
32.13	2.7857	40.8	(2,0,-3)
32.14	2.7846	40.8	(2,0,3)
32.32	2.7701	7.3	(0,1,4)
32.37	2.7659	61.4	(1,2,-3)
32.37	2.7653	60.9	(1,2,3)
32.59	2.7473	4.2	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.98622

eV/atom

Energy/atom

-33.42477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.4248

eV/atom

Volume/atom

26.38

Å³

c/a Ratio

1.4541

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0281

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1764

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7805

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.869%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3833

smaller = more stable mixing

VEC

5.656

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8486

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295193

Reference Citation

The crystal structure and related material properties of Er7Tm(LuSb)12 were obtained from the Materials Project database (MP-ID: mp-3295193, 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_Er7Tm(LuSb)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00286998
_cell_length_b   9.06585601
_cell_length_c   11.63675072
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.02191188
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er7Tm(LuSb)12
_chemical_formula_sum   'Er7 Tm1 Lu12 Sb12'
_cell_volume   844.27956395
_cell_formula_units_Z   1
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  0.17466339  0.75000000  0.22766418  1.0
  Er  Er1  1  0.67492652  0.25000000  0.27209480  1.0
  Er  Er2  1  0.82510658  0.25000000  0.77206383  1.0
  Er  Er3  1  0.32498256  0.75000000  0.72793977  1.0
  Er  Er4  1  0.65870658  0.75000000  0.29176705  1.0
  Er  Er5  1  0.15870819  0.25000000  0.20839091  1.0
  Er  Er6  1  0.34140539  0.25000000  0.70825265  1.0
  Tm  Tm7  1  0.84093927  0.75000000  0.79151178  1.0
  Lu  Lu8  1  0.81064497  0.93852145  0.06586263  1.0
  Lu  Lu9  1  0.31088866  0.06151726  0.43400013  1.0
  Lu  Lu10  1  0.18936099  0.43850684  0.93411166  1.0
  Lu  Lu11  1  0.68918093  0.56153753  0.56624215  1.0
  Lu  Lu12  1  0.18936099  0.06149316  0.93411166  1.0
  Lu  Lu13  1  0.68918093  0.93846247  0.56624215  1.0
  Lu  Lu14  1  0.81064497  0.56147855  0.06586263  1.0
  Lu  Lu15  1  0.31088866  0.43848274  0.43400013  1.0
  Lu  Lu16  1  0.52284905  0.25000000  0.99522121  1.0
  Lu  Lu17  1  0.02259020  0.75000000  0.50495644  1.0
  Lu  Lu18  1  0.47719406  0.75000000  0.00470306  1.0
  Lu  Lu19  1  0.97740784  0.25000000  0.49524816  1.0
  Sb  Sb20  1  0.93872900  0.99137297  0.32614308  1.0
  Sb  Sb21  1  0.43861622  0.00855055  0.17377513  1.0
  Sb  Sb22  1  0.06124896  0.49149667  0.67396965  1.0
  Sb  Sb23  1  0.56162197  0.50870640  0.82623581  1.0
  Sb  Sb24  1  0.06124896  0.00850333  0.67396965  1.0
  Sb  Sb25  1  0.56162197  0.99129360  0.82623581  1.0
  Sb  Sb26  1  0.93872900  0.50862703  0.32614308  1.0
  Sb  Sb27  1  0.43861622  0.49144945  0.17377513  1.0
  Sb  Sb28  1  0.90093098  0.25000000  0.02509714  1.0
  Sb  Sb29  1  0.40082348  0.75000000  0.47494054  1.0
  Sb  Sb30  1  0.09871714  0.75000000  0.97439872  1.0
  Sb  Sb31  1  0.59946437  0.25000000  0.52506829  1.0

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