HoTmUCo2

高熵材料 HEA

MP-ID: mp-3251638 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

HoTmUCo2

MP-ID

mp-3251638

Elements

Sites

Density

11.6519

g/cm³

Volume

98.30

Å³

Cell a

5.8458

Cell b

5.8458

Cell c

5.8458

α Angle

145.27

β Angle

118.47

γ Angle

72.63

Space Group

Imm2

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
17.57	5.0490	13.4	(0,1,-1)
18.84	4.7103	6.1	(1,1,-1)
27.25	3.2722	23.7	(0,1,0)
29.64	3.0140	3.3	(1,-1,0)
29.88	2.9903	39.6	(1,-1,1)
32.20	2.7803	42.2	(1,2,-2)
32.20	2.7803	42.2	(2,1,-1)
35.36	2.5387	100.0	(0,2,-1)
35.36	2.5387	33.3	(2,0,-1)
35.56	2.5245	2.9	(0,2,-2)
35.56	2.5245	2.9	(2,0,0)
38.21	2.3552	18.5	(2,2,-2)
38.57	2.3342	3.5	(1,2,-1)
38.57	2.3342	3.5	(2,1,-2)
40.88	2.2074	57.1	(1,-2,1)
40.88	2.2074	19.0	(1,0,1)
46.57	1.9503	3.3	(1,-2,2)
49.09	1.8558	1.8	(1,3,-2)
49.09	1.8558	5.5	(2,2,-3)
49.25	1.8502	1.6	(1,3,-3)
49.25	1.8502	1.6	(3,1,-1)
52.44	1.7447	20.3	(1,-1,-1)
52.89	1.7310	1.9	(2,-2,1)
54.52	1.6830	12.3	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.16667

eV/atom

Energy/atom

-35.04925

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.0493

eV/atom

Volume/atom

19.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

Co · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2952

smaller = more stable mixing

VEC

10.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdada

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251638

Reference Citation

The crystal structure and related material properties of HoTmUCo2 were obtained from the Materials Project database (MP-ID: mp-3251638, 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_HoTmUCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84575441
_cell_length_b   5.84575604
_cell_length_c   5.84575575
_cell_angle_alpha   145.26939610
_cell_angle_beta   118.46911808
_cell_angle_gamma   72.63097789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTmUCo2
_chemical_formula_sum   'Ho1 Tm1 U1 Co2'
_cell_volume   98.29895796
_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
  Ho  Ho0  1  0.30457035  0.80457035  0.50000100  1.0
  Tm  Tm1  1  0.69429634  0.19429634  0.50000000  1.0
  U  U2  1  0.99983777  0.99983777  0.00000000  1.0
  Co  Co3  1  0.72952416  0.50064877  0.22887539  1.0
  Co  Co4  1  0.27177238  0.50064977  0.77112561  1.0

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