Er9Tm3(TcIr)2

High-Entropy Materials HEA

MP-ID: mp-3295805 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Er9Tm3(TcIr)2

MP-ID

mp-3295805

Elements

Sites

Density

10.5789

g/cm³

Volume

406.95

Å³

Cell a

6.2339

Cell b

7.2527

Cell c

9.0009

α Angle

89.99

β Angle

90.14

γ Angle

90.02

Space Group

Point Group

Crystal System

Triclinic

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
9.83	9.0008	18.4	(0,0,1)
17.28	5.1306	3.4	(1,0,-1)
17.32	5.1190	2.7	(1,0,1)
18.77	4.7282	17.4	(1,-1,0)
18.77	4.7268	16.9	(1,1,0)
19.73	4.5004	17.2	(0,0,2)
21.21	4.1892	13.4	(1,-1,-1)
21.22	4.1879	13.5	(1,1,-1)
21.24	4.1825	13.3	(1,-1,1)
21.25	4.1818	13.0	(1,1,1)
24.55	3.6263	5.2	(0,2,0)
26.50	3.3638	2.5	(0,2,1)
26.50	3.3635	2.5	(0,2,-1)
27.33	3.2630	5.2	(1,-1,-2)
27.34	3.2622	5.4	(1,1,-2)
27.39	3.2567	5.4	(1,-1,2)
27.39	3.2565	5.2	(1,1,2)
28.47	3.1350	23.6	(1,-2,0)
28.48	3.1341	23.5	(1,2,0)
28.64	3.1169	2.9	(2,0,0)
29.78	3.0003	2.6	(0,0,3)
30.17	2.9618	28.3	(1,-2,-1)
30.18	2.9609	28.0	(1,2,-1)
30.20	2.9593	27.4	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.42078

eV/atom

Energy/atom

-35.87954

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8795

eV/atom

Volume/atom

25.43

Å³

c/a Ratio

1.4439

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.563

Element Family

Lanthanide

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1574

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6224

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3576

smaller = more stable mixing

VEC

10.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8349

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295805

Reference Citation

The crystal structure and related material properties of Er9Tm3(TcIr)2 were obtained from the Materials Project database (MP-ID: mp-3295805, 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_Er9Tm3(TcIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23389390
_cell_length_b   7.25265173
_cell_length_c   9.00085843
_cell_angle_alpha   89.99269612
_cell_angle_beta   90.13868787
_cell_angle_gamma   90.01741251
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er9Tm3(TcIr)2
_chemical_formula_sum   'Er9 Tm3 Tc2 Ir2'
_cell_volume   406.94794967
_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  0.32900680  0.67584167  0.06565818  1.0
  Er  Er1  1  0.17043116  0.17560024  0.43454376  1.0
  Er  Er2  1  0.67019404  0.32349996  0.56036410  1.0
  Er  Er3  1  0.82978816  0.82349762  0.93944360  1.0
  Er  Er4  1  0.66793556  0.32439448  0.93907247  1.0
  Er  Er5  1  0.87798584  0.54105938  0.25069906  1.0
  Er  Er6  1  0.62183966  0.04080381  0.24987002  1.0
  Er  Er7  1  0.13167959  0.45868199  0.75003814  1.0
  Er  Er8  1  0.36839514  0.95832429  0.74959703  1.0
  Tm  Tm9  1  0.83226012  0.82452234  0.56109133  1.0
  Tm  Tm10  1  0.33235848  0.67502666  0.43520770  1.0
  Tm  Tm11  1  0.16787716  0.17490369  0.06499289  1.0
  Tc  Tc12  1  0.03201955  0.88752484  0.25132562  1.0
  Tc  Tc13  1  0.46761238  0.38753299  0.24899485  1.0
  Ir  Ir14  1  0.95954408  0.11416108  0.75190510  1.0
  Ir  Ir15  1  0.54107029  0.61462496  0.74719515  1.0

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