Er3(ThTc)2

High-Entropy Materials HEA

MP-ID: mp-3292062 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Er3(ThTc)2

MP-ID

mp-3292062

Elements

Sites

Density

10.3554

g/cm³

Volume

372.62

Å³

Cell a

6.3696

Cell b

7.2951

Cell c

8.6796

α Angle

96.23

β Angle

111.53

γ Angle

90.00

Space Group

C2/c

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
11.03	8.0191	3.5	(0,0,1)
14.97	5.9198	2.8	(1,0,0)
18.95	4.6841	3.4	(1,-1,0)
19.77	4.4904	10.3	(1,-1,-1)
22.17	4.0095	5.5	(0,0,2)
24.57	3.6226	2.4	(0,2,0)
25.78	3.4561	5.4	(0,2,-1)
25.93	3.4358	11.8	(1,1,1)
28.02	3.1848	2.9	(2,0,-1)
28.19	3.1657	22.1	(0,2,1)
28.32	3.1510	12.3	(1,-2,0)
28.32	3.1510	12.3	(1,2,-1)
29.46	3.0324	15.9	(1,-2,-1)
30.19	2.9599	1.8	(2,0,0)
30.66	2.9155	70.8	(2,1,-1)
31.22	2.8649	100.0	(1,0,2)
31.29	2.8590	25.7	(0,2,-2)
31.48	2.8422	20.8	(1,-2,1)
31.48	2.8422	20.8	(1,2,-2)
32.17	2.7823	26.7	(2,-1,0)
32.39	2.7645	28.2	(1,-1,2)
33.18	2.6997	26.3	(2,-1,-2)
33.53	2.6730	12.1	(0,0,3)
34.49	2.6004	28.9	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.20146

eV/atom

Energy/atom

-43.15234

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.1523

eV/atom

Volume/atom

26.62

Å³

c/a Ratio

1.3627

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0093

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.567%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2884

smaller = more stable mixing

VEC

7.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292062

Reference Citation

The crystal structure and related material properties of Er3(ThTc)2 were obtained from the Materials Project database (MP-ID: mp-3292062, 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_Er3(ThTc)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36956423
_cell_length_b   7.29508489
_cell_length_c   8.67960445
_cell_angle_alpha   96.23054888
_cell_angle_beta   111.52622283
_cell_angle_gamma   90.00000622
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3(ThTc)2
_chemical_formula_sum   'Er6 Th4 Tc4'
_cell_volume   372.61782594
_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  0.21155661  0.68583415  0.57243209  1.0
  Er  Er1  1  0.63912453  0.81416585  0.42756791  1.0
  Er  Er2  1  0.78844339  0.31416585  0.42756791  1.0
  Er  Er3  1  0.36087547  0.18583415  0.57243209  1.0
  Er  Er4  1  0.42563923  0.75000000  1.00000000  1.0
  Er  Er5  1  0.57436077  0.25000000  0.00000000  1.0
  Th  Th6  1  0.78934171  0.59237392  0.80515121  1.0
  Th  Th7  1  0.98419150  0.90762608  0.19484879  1.0
  Th  Th8  1  0.21065829  0.40762608  0.19484879  1.0
  Th  Th9  1  0.01580850  0.09237392  0.80515121  1.0
  Tc  Tc10  1  0.63464645  0.91489181  0.78210064  1.0
  Tc  Tc11  1  0.85254480  0.58510819  0.21789936  1.0
  Tc  Tc12  1  0.36535355  0.08510819  0.21789936  1.0
  Tc  Tc13  1  0.14745520  0.41489181  0.78210064  1.0

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