YbTmB4Ir5

高熵材料 HEA

MP-ID: mp-3250465 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

YbTmB4Ir5

MP-ID

mp-3250465

Elements

Sites

Density

14.8959

g/cm³

Volume

150.08

Å³

Cell a

7.4529

Cell b

6.3080

Cell c

5.5456

α Angle

77.62

β Angle

55.76

γ Angle

46.62

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.59	5.6825	8.9	(1,1,0)
18.40	4.8223	21.5	(1,0,1)
24.21	3.6768	7.1	(2,1,1)
30.14	2.9648	94.3	(2,1,0)
31.49	2.8413	34.7	(2,2,0)
32.70	2.7384	3.4	(0,1,1)
36.42	2.4669	2.3	(1,2,1)
36.71	2.4480	50.3	(3,2,1)
36.71	2.4480	50.3	(1,2,-1)
37.29	2.4111	100.0	(2,0,2)
37.78	2.3813	98.1	(1,-1,0)
37.78	2.3813	98.1	(1,1,2)
40.31	2.2373	51.0	(3,1,1)
40.65	2.2196	1.8	(3,1,2)
41.10	2.1962	3.5	(2,0,0)
44.15	2.0514	14.6	(3,3,1)
46.03	1.9717	58.6	(2,3,1)
48.03	1.8942	3.8	(3,3,0)
49.59	1.8384	23.6	(4,2,2)
49.97	1.8251	45.0	(3,1,0)
50.43	1.8096	1.7	(2,-1,1)
50.43	1.8096	1.7	(2,1,3)
51.86	1.7630	2.9	(4,3,1)
51.86	1.7630	2.9	(2,3,-1)

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Energy Properties

Formation Energy/atom

-0.82499

eV/atom

Energy/atom

-33.80977

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.8098

eV/atom

Volume/atom

13.64

Å³

c/a Ratio

0.7441

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.364

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1622

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6627

J/mol·K

Ω Parameter

2.1774

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3762

smaller = more stable mixing

VEC

7.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.492

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250465

Reference Citation

The crystal structure and related material properties of YbTmB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3250465, 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_YbTmB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45287129
_cell_length_b   6.30795070
_cell_length_c   5.54555378
_cell_angle_alpha   77.62114511
_cell_angle_beta   55.76138093
_cell_angle_gamma   46.61746955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbTmB4Ir5
_chemical_formula_sum   'Yb1 Tm1 B4 Ir5'
_cell_volume   150.08085023
_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
  Yb  Yb0  1  0.64196326  0.64196426  0.35803674  1.0
  Tm  Tm1  1  0.36627643  0.36627643  0.63372357  1.0
  B  B2  1  0.28713871  0.97550203  0.02449897  1.0
  B  B3  1  0.02420890  0.70914725  0.29085375  1.0
  B  B4  1  0.97550103  0.28713871  0.71286129  1.0
  B  B5  1  0.70914625  0.02420990  0.97579110  1.0
  Ir  Ir6  1  0.99658971  0.99658971  0.00341029  1.0
  Ir  Ir7  1  0.50020872  0.50020672  0.99979228  1.0
  Ir  Ir8  1  0.24938014  0.24937814  0.25061986  1.0
  Ir  Ir9  1  0.00020772  0.00020772  0.49979128  1.0
  Ir  Ir10  1  0.74938014  0.74937914  0.75061986  1.0

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