Er4TmIr2Os

高熵材料 HEA

MP-ID: mp-3295320 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

Er4TmIr2Os

MP-ID

mp-3295320

Elements

Sites

Density

13.0284

g/cm³

Volume

720.19

Å³

Cell a

10.6521

Cell b

10.6521

Cell c

6.3471

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

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
11.75	7.5322	3.4	(1,1,0)
16.65	5.3260	8.6	(2,0,0)
23.35	3.8100	35.2	(2,1,1)
23.62	3.7661	5.6	(2,2,0)
28.12	3.1736	4.4	(0,0,2)
29.37	3.0415	14.4	(1,0,2)
30.03	2.9754	75.2	(3,1,1)
32.85	2.7263	25.6	(2,0,2)
33.46	2.6784	75.4	(3,2,1)
33.94	2.6412	84.7	(2,1,2)
35.76	2.5107	11.7	(3,3,0)
37.04	2.4268	3.2	(2,2,2)
37.59	2.3929	100.0	(4,1,1)
37.77	2.3819	98.1	(4,2,0)
38.03	2.3662	40.6	(3,0,2)
38.99	2.3099	57.4	(3,1,2)
40.45	2.2300	28.8	(4,2,1)
41.77	2.1624	26.6	(3,2,2)
43.31	2.0891	6.1	(5,1,0)
44.41	2.0400	28.9	(4,0,2)
44.88	2.0197	5.0	(4,3,1)
45.26	2.0036	2.8	(4,1,2)
45.72	1.9843	1.3	(5,1,1)
46.10	1.9690	4.0	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.78718

eV/atom

Energy/atom

-41.85302

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.8530

eV/atom

Volume/atom

22.51

Å³

c/a Ratio

0.5959

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0108

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.884%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4638

smaller = more stable mixing

VEC

10.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295320

Reference Citation

The crystal structure and related material properties of Er4TmIr2Os were obtained from the Materials Project database (MP-ID: mp-3295320, 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_Er4TmIr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.65208290
_cell_length_b   10.65208290
_cell_length_c   6.34713753
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4TmIr2Os
_chemical_formula_sum   'Er16 Tm4 Ir8 Os4'
_cell_volume   720.18982947
_cell_formula_units_Z   4
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  0.29330343  0.08568042  0.37681280  1.0
  Er  Er1  1  0.29330343  0.91431958  0.87681280  1.0
  Er  Er2  1  0.70669657  0.08568042  0.87681280  1.0
  Er  Er3  1  0.70669657  0.91431958  0.37681280  1.0
  Er  Er4  1  0.58568042  0.79330343  0.87681280  1.0
  Er  Er5  1  0.58568042  0.20669657  0.37681280  1.0
  Er  Er6  1  0.41431958  0.79330343  0.37681280  1.0
  Er  Er7  1  0.41431958  0.20669657  0.87681280  1.0
  Er  Er8  1  0.20669657  0.41431958  0.62318720  1.0
  Er  Er9  1  0.20669657  0.58568042  0.12318720  1.0
  Er  Er10  1  0.79330343  0.41431958  0.12318720  1.0
  Er  Er11  1  0.79330343  0.58568042  0.62318720  1.0
  Er  Er12  1  0.91431958  0.70669657  0.12318720  1.0
  Er  Er13  1  0.91431958  0.29330343  0.62318720  1.0
  Er  Er14  1  0.08568042  0.70669657  0.62318720  1.0
  Er  Er15  1  0.08568042  0.29330343  0.12318720  1.0
  Tm  Tm16  1  0.00000000  0.00000000  0.50000000  1.0
  Tm  Tm17  1  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm18  1  0.50000000  0.50000000  0.00000000  1.0
  Tm  Tm19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.84830419  0.15169581  0.25000000  1.0
  Ir  Ir21  1  0.84830419  0.84830419  0.75000000  1.0
  Ir  Ir22  1  0.15169581  0.15169581  0.75000000  1.0
  Ir  Ir23  1  0.15169581  0.84830419  0.25000000  1.0
  Ir  Ir24  1  0.65169581  0.34830419  0.75000000  1.0
  Ir  Ir25  1  0.65169581  0.65169581  0.25000000  1.0
  Ir  Ir26  1  0.34830419  0.34830419  0.25000000  1.0
  Ir  Ir27  1  0.34830419  0.65169581  0.75000000  1.0
  Os  Os28  1  0.50000000  0.00000000  0.12559367  1.0
  Os  Os29  1  0.50000000  0.00000000  0.62559367  1.0
  Os  Os30  1  0.00000000  0.50000000  0.87440633  1.0
  Os  Os31  1  0.00000000  0.50000000  0.37440633  1.0

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