TmIr2

传统材料 TRA

MP-ID: mp-30743 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

TmIr2

MP-ID

mp-30743

Elements

Sites

Density

17.4821

g/cm³

Volume

105.12

Å³

Cell a

5.2975

Cell b

5.2975

Cell c

5.2975

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
20.53	4.3254	12.3	(1,0,0)
33.84	2.6488	15.5	(2,1,1)
33.84	2.6488	15.5	(1,1,2)
39.91	2.2589	100.0	(2,0,1)
39.91	2.2589	33.3	(2,1,0)
41.77	2.1627	29.6	(0,2,0)
41.77	2.1627	29.6	(2,0,0)
48.61	1.8730	8.9	(2,2,0)
53.30	1.7187	1.5	(3,2,2)
60.55	1.5293	5.9	(3,3,2)
60.55	1.5293	3.9	(2,-1,-1)
64.65	1.4418	5.4	(0,3,0)
64.65	1.4418	27.2	(3,3,3)
64.65	1.4418	10.9	(3,2,0)
71.20	1.3244	12.9	(2,4,2)
71.20	1.3244	19.4	(4,2,2)
71.20	1.3244	6.5	(2,0,-2)
81.21	1.1846	2.1	(4,1,3)
81.21	1.1846	2.6	(2,3,-1)
84.87	1.1425	6.6	(1,4,0)
84.87	1.1425	2.6	(4,3,4)
84.87	1.1425	2.6	(3,-1,-1)
84.87	1.1425	4.0	(1,0,4)
86.09	1.1294	3.9	(0,4,2)

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Energy Properties

Formation Energy/atom

-0.84523

eV/atom

Energy/atom

-8.23168

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.5508

eV/atom

Volume/atom

17.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

Ir · 0.667

Related Tasks

Related computation task IDs (5)

aaadmwcb aaadswpb aaaeldhr aaaeuqxn aaafihxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30743

Reference Citation

The crystal structure and related material properties of TmIr2 were obtained from the Materials Project database (MP-ID: mp-30743, 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_TmIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29750802
_cell_length_b   5.29750868
_cell_length_c   5.29750777
_cell_angle_alpha   59.99999294
_cell_angle_beta   59.99998879
_cell_angle_gamma   60.00000025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmIr2
_chemical_formula_sum   'Tm2 Ir4'
_cell_volume   105.12350799
_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  0.12500000  0.12500000  0.12500000  1.0
  Tm  Tm1  1  0.87500000  0.87500000  0.87500000  1.0
  Ir  Ir2  1  -0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir3  1  0.50000000  -0.00000000  0.50000000  1.0
  Ir  Ir4  1  0.50000000  0.50000000  -0.00000000  1.0
  Ir  Ir5  1  0.50000000  0.50000000  0.50000000  1.0

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