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Ce4Pm11Tm9

Alexandria ALEX

Alex-ID: agm005752224 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce4Pm11Tm9
Alex-ID
agm005752224
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
773.34
ų
Cell a
3.6502
Å
Cell b
15.1391
Å
Cell c
15.1391
Å
α angle
112.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pm11Tm9
Ce
4.00 · 16.7%
Pm
11.00 · 45.8%
Tm
9.00 · 37.5%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-113.9214
eV
Raw total energy
-113.9214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
44.4041
Total magnetisation
3.9389
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

PmTm2 Ce Pm

Computed at

2023-07-06 09:49:34.451810

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752224).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005752224
data_agm005752224
_cell_length_a     3.65020
_cell_length_b     15.13911
_cell_length_c     15.13911
_cell_angle_alpha  112.42432
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       773.33804
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.50000 0.55230 0.75154 1.00000
  Ce2 Ce 0.50000 0.44770 0.24846 1.00000
  Ce3 Ce 0.50000 0.75154 0.55230 1.00000
  Ce4 Ce 0.50000 0.24846 0.44770 1.00000
  Pm1 Pm 0.00000 0.59052 0.95041 1.00000
  Pm2 Pm 0.00000 0.40948 0.04959 1.00000
  Pm3 Pm 0.00000 0.95041 0.59052 1.00000
  Pm4 Pm 0.00000 0.04959 0.40948 1.00000
  Pm5 Pm 0.00000 0.63497 0.36503 1.00000
  Pm6 Pm 0.00000 0.36503 0.63497 1.00000
  Pm7 Pm 0.00000 0.84258 0.15742 1.00000
  Pm8 Pm 0.00000 0.15742 0.84258 1.00000
  Pm9 Pm 0.00000 0.00000 0.00000 1.00000
  Pm10 Pm 0.00000 0.70806 0.70806 1.00000
  Pm11 Pm 0.00000 0.29194 0.29194 1.00000
  Tm1 Tm 0.50000 0.63532 0.16190 1.00000
  Tm2 Tm 0.50000 0.36468 0.83810 1.00000
  Tm3 Tm 0.50000 0.16190 0.63532 1.00000
  Tm4 Tm 0.50000 0.83810 0.36468 1.00000
  Tm5 Tm 0.50000 0.78668 0.93109 1.00000
  Tm6 Tm 0.50000 0.21332 0.06891 1.00000
  Tm7 Tm 0.50000 0.93109 0.78668 1.00000
  Tm8 Tm 0.50000 0.06891 0.21332 1.00000
  Tm9 Tm 0.50000 0.50000 0.50000 1.00000
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