TmCo2(B2Ru)2

高熵材料 HEA

MP-ID: mp-3295897 · Space group: P4_2 (#77)

Materials Project API

Basic Information

Formula

TmCo2(B2Ru)2

MP-ID

mp-3295897

Elements

Sites

Density

8.9369

g/cm³

Volume

197.77

Å³

Cell a

7.1155

Cell b

7.1155

Cell c

3.9062

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2

Point Group

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
12.44	7.1155	6.8	(1,0,0)
25.03	3.5577	14.3	(2,0,0)
26.02	3.4241	33.0	(1,0,1)
28.04	3.1821	2.1	(2,1,0)
28.94	3.0855	13.3	(1,1,1)
34.09	2.6303	3.3	(2,0,1)
35.69	2.5157	10.3	(2,2,0)
36.42	2.4671	100.0	(2,1,1)
37.94	2.3718	1.7	(3,0,0)
40.07	2.2501	63.0	(3,1,0)
42.75	2.1150	17.3	(2,2,1)
44.70	2.0274	6.0	(3,0,1)
45.99	1.9735	1.5	(3,2,0)
46.50	1.9531	5.8	(0,0,2)
46.58	1.9498	8.8	(3,1,1)
48.32	1.8834	16.4	(1,0,2)
50.10	1.8207	6.4	(1,1,2)
51.36	1.7789	1.7	(4,0,0)
51.91	1.7614	18.5	(3,2,1)
53.07	1.7258	1.6	(4,1,0)
53.52	1.7121	3.8	(2,0,2)
57.96	1.5911	8.5	(4,2,0)
58.47	1.5786	9.6	(4,1,1)
59.96	1.5427	4.1	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.52193

eV/atom

Energy/atom

-16.28015

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2802

eV/atom

Volume/atom

10.99

Å³

c/a Ratio

0.5490

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8356

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.9329

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.813%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2702

smaller = more stable mixing

VEC

6.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.165

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnph

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295897

Reference Citation

The crystal structure and related material properties of TmCo2(B2Ru)2 were obtained from the Materials Project database (MP-ID: mp-3295897, 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_TmCo2(B2Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11544838
_cell_length_b   7.11544838
_cell_length_c   3.90618278
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmCo2(B2Ru)2
_chemical_formula_sum   'Tm2 Co4 B8 Ru4'
_cell_volume   197.76849340
_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
  Tm  Tm0  1  0.00000000  0.00000000  0.10341245  1.0
  Tm  Tm1  1  0.50000000  0.50000000  0.60341245  1.0
  Co  Co2  1  0.61831017  0.11961538  0.37437169  1.0
  Co  Co3  1  0.38168983  0.88038462  0.37437169  1.0
  Co  Co4  1  0.61961538  0.88168983  0.87437169  1.0
  Co  Co5  1  0.38038462  0.11831017  0.87437169  1.0
  B  B6  1  0.34152009  0.81975659  0.87805530  1.0
  B  B7  1  0.65847991  0.18024341  0.87805530  1.0
  B  B8  1  0.31975659  0.15847991  0.37805530  1.0
  B  B9  1  0.68024341  0.84152009  0.37805530  1.0
  B  B10  1  0.17335850  0.72828081  0.59505929  1.0
  B  B11  1  0.82664150  0.27171919  0.59505929  1.0
  B  B12  1  0.22828081  0.32664150  0.09505929  1.0
  B  B13  1  0.77171919  0.67335850  0.09505929  1.0
  Ru  Ru14  1  0.84033035  0.38758119  0.10080650  1.0
  Ru  Ru15  1  0.15966965  0.61241881  0.10080650  1.0
  Ru  Ru16  1  0.88758119  0.65966965  0.60080650  1.0
  Ru  Ru17  1  0.11241881  0.34033035  0.60080650  1.0

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