Yb4TmIr2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295785 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Yb4TmIr2

MP-ID

mp-3295785

Elements

Sites

Density

11.6369

g/cm³

Volume

355.46

Å³

Cell a

6.4154

Cell b

7.2298

Cell c

8.3744

α Angle

97.21

β Angle

112.52

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
11.55	7.6640	21.7	(0,0,1)
14.97	5.9179	10.9	(1,0,0)
18.94	4.6845	2.1	(1,1,-1)
19.96	4.4491	96.9	(1,1,0)
22.24	3.9967	1.7	(1,0,1)
23.21	3.8320	5.3	(0,0,2)
24.32	3.6595	6.1	(1,-1,1)
25.99	3.4281	4.1	(0,2,-1)
28.45	3.1377	53.2	(1,2,-1)
28.92	3.0877	12.3	(0,2,1)
29.83	2.9952	8.7	(1,2,0)
29.83	2.9952	8.7	(1,-2,-1)
30.20	2.9590	4.3	(2,0,0)
30.54	2.9275	80.8	(2,1,-1)
31.73	2.8203	60.8	(1,2,-2)
31.80	2.8142	48.7	(0,2,-2)
32.12	2.7869	57.5	(2,1,-2)
32.37	2.7660	100.0	(1,0,2)
33.26	2.6936	36.6	(1,-1,2)
33.36	2.6855	91.1	(2,1,0)
35.13	2.5547	40.1	(0,0,3)
35.39	2.5366	78.2	(1,2,1)
36.22	2.4802	38.6	(1,1,2)
36.22	2.4802	38.6	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.79353

eV/atom

Energy/atom

-41.64457

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.6446

eV/atom

Volume/atom

25.39

Å³

c/a Ratio

1.3054

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2138

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4860

smaller = more stable mixing

VEC

12.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295785

Reference Citation

The crystal structure and related material properties of Yb4TmIr2 were obtained from the Materials Project database (MP-ID: mp-3295785, 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_Yb4TmIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41534521
_cell_length_b   7.22975214
_cell_length_c   8.37435071
_cell_angle_alpha   97.20891631
_cell_angle_beta   112.52182604
_cell_angle_gamma   89.99999777
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4TmIr2
_chemical_formula_sum   'Yb8 Tm2 Ir4'
_cell_volume   355.46474150
_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
  Yb  Yb0  1  0.97215623  0.92131833  0.17106939  1.0
  Yb  Yb1  1  0.80108583  0.57868167  0.82893061  1.0
  Yb  Yb2  1  0.02784377  0.07868167  0.82893061  1.0
  Yb  Yb3  1  0.19891417  0.42131833  0.17106939  1.0
  Yb  Yb4  1  0.63786386  0.81973696  0.43562696  1.0
  Yb  Yb5  1  0.20223690  0.68026304  0.56437304  1.0
  Yb  Yb6  1  0.36213614  0.18026304  0.56437304  1.0
  Yb  Yb7  1  0.79776310  0.31973696  0.43562696  1.0
  Tm  Tm8  1  0.43786218  0.75000000  1.00000000  1.0
  Tm  Tm9  1  0.56213782  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.81362777  0.57490180  0.21137348  1.0
  Ir  Ir11  1  0.60225430  0.92509820  0.78862652  1.0
  Ir  Ir12  1  0.18637323  0.42509820  0.78862652  1.0
  Ir  Ir13  1  0.39774570  0.07490180  0.21137348  1.0

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