ErTm2CoI3

高熵材料 HEA

MP-ID: mp-3295408 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

ErTm2CoI3

MP-ID

mp-3295408

Elements

Sites

Density

7.2843

g/cm³

Volume

430.74

Å³

Cell a

4.1136

Cell b

8.6618

Cell c

12.1152

α Angle

93.77

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

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
7.31	12.0890	68.9	(0,0,1)
10.23	8.6431	55.3	(0,1,0)
12.19	7.2603	5.3	(0,1,-1)
12.98	6.8221	3.9	(0,1,1)
14.66	6.0445	1.5	(0,0,2)
17.34	5.1137	4.3	(0,1,-2)
20.55	4.3216	1.2	(0,2,0)
21.38	4.1569	1.3	(0,2,-1)
22.84	3.8943	5.1	(1,0,1)
24.88	3.5790	4.8	(1,1,-1)
24.99	3.5637	3.0	(0,1,3)
25.28	3.5227	4.0	(1,1,1)
26.12	3.4110	6.8	(0,2,2)
27.83	3.2052	9.0	(1,1,-2)
28.56	3.1255	26.9	(1,1,2)
29.29	3.0488	7.2	(0,2,-3)
29.56	3.0223	48.0	(0,0,4)
29.99	2.9795	100.0	(1,2,0)
30.57	2.9239	20.1	(1,2,-1)
30.69	2.9131	7.3	(0,1,-4)
31.04	2.8810	2.5	(0,3,0)
31.07	2.8786	31.1	(1,0,3)
31.24	2.8630	15.8	(1,2,1)
31.33	2.8551	5.9	(0,2,3)

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Energy Properties

Formation Energy/atom

-1.02881

eV/atom

Energy/atom

-28.32564

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3256

eV/atom

Volume/atom

30.77

Å³

c/a Ratio

2.9452

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.950%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6548

smaller = more stable mixing

VEC

8.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295408

Reference Citation

The crystal structure and related material properties of ErTm2CoI3 were obtained from the Materials Project database (MP-ID: mp-3295408, 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_ErTm2CoI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11355553
_cell_length_b   8.66181450
_cell_length_c   12.11520104
_cell_angle_alpha   93.76740183
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTm2CoI3
_chemical_formula_sum   'Er2 Tm4 Co2 I6'
_cell_volume   430.74212726
_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  0.75000000  0.90703707  0.19474390  1.0
  Er  Er1  1  0.25000000  0.09296293  0.80525610  1.0
  Tm  Tm2  1  0.75000000  0.24313998  0.59642586  1.0
  Tm  Tm3  1  0.25000000  0.75686002  0.40357414  1.0
  Tm  Tm4  1  0.75000000  0.86570674  0.62265747  1.0
  Tm  Tm5  1  0.25000000  0.13429326  0.37734253  1.0
  Co  Co6  1  0.75000000  0.95361016  0.41280951  1.0
  Co  Co7  1  0.25000000  0.04638984  0.58719049  1.0
  I  I8  1  0.75000000  0.42302732  0.36706236  1.0
  I  I9  1  0.25000000  0.57697268  0.63293764  1.0
  I  I10  1  0.75000000  0.85525526  0.88878039  1.0
  I  I11  1  0.25000000  0.14474474  0.11121961  1.0
  I  I12  1  0.75000000  0.34974711  0.85878917  1.0
  I  I13  1  0.25000000  0.65025289  0.14121083  1.0

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